material

LaGaO3

ID:

mp-3336

DOI:

10.17188/1206566


Tags: Lanthanum gallate - HT Lanthanum gallate - HP Lanthanum - HP Lanthanum gallate High pressure experimental phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.106 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.038 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
La3Ga5O12 + La4Ga2O9
Band Gap
3.383 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 51286 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 325.3
AlN (mp-661) <0 0 1> <0 0 1> 108.4
AlN (mp-661) <1 0 1> <1 0 0> 301.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 150.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 130.4
GaAs (mp-2534) <1 0 0> <1 0 1> 160.1
GaAs (mp-2534) <1 1 0> <1 0 0> 225.9
GaN (mp-804) <0 0 1> <0 0 1> 27.1
GaN (mp-804) <1 1 0> <1 0 0> 150.6
GaN (mp-804) <1 1 1> <0 0 1> 216.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 189.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 225.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 160.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 225.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> 54.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 225.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 54.2
InAs (mp-20305) <1 1 1> <0 0 1> 189.8
ZnSe (mp-1190) <1 0 0> <1 0 1> 160.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 225.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 80.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 160.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 27.1
CdS (mp-672) <0 0 1> <0 0 1> 108.4
CdS (mp-672) <1 0 0> <1 0 0> 225.9
LiF (mp-1138) <1 0 0> <0 0 1> 298.2
LiF (mp-1138) <1 1 0> <1 1 0> 260.9
LiF (mp-1138) <1 1 1> <0 0 1> 352.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 189.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 352.4
Ag (mp-124) <1 1 1> <0 0 1> 352.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 325.3
GaSe (mp-1943) <0 0 1> <0 0 1> 244.0
BN (mp-984) <0 0 1> <0 0 1> 298.2
BN (mp-984) <1 0 0> <0 0 1> 352.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 325.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 108.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 27.1
Al (mp-134) <1 0 0> <0 0 1> 81.3
Al (mp-134) <1 1 0> <1 0 1> 160.1
Al (mp-134) <1 1 1> <0 0 1> 27.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 225.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 108.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 225.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 189.8
TeO2 (mp-2125) <0 0 1> <1 0 1> 160.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 75.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 75.3
SiC (mp-7631) <0 0 1> <0 0 1> 108.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 325.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 138 113 10 0 0
138 289 113 -10 0 0
113 113 299 0 0 0
10 -10 0 78 0 0
0 0 0 0 78 10
0 0 0 0 10 75
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.9 -1.1 -0.9 -0.0 0.0
-1.9 4.8 -1.1 0.9 -0.0 -0.0
-1.1 -1.1 4.2 0.0 0.0 -0.0
-0.9 0.9 0.0 13.1 -0.0 -0.0
0.0 0.0 -0.0 -0.0 13.1 -1.8
-0.0 -0.0 0.0 0.0 -1.8 13.5
Shear Modulus GV
80 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuAgF3 (mp-998422) 0.1226 0.001 3
BaTbO3 (mp-548824) 0.0441 0.103 3
LaMnO3 (mp-905285) 0.1190 0.009 3
BaCeO3 (mp-4900) 0.1123 0.003 3
CuAgF3 (mp-1099573) 0.0888 0.001 3
La2ZnFeO6 (mvc-13418) 0.2119 0.005 4
La2MgTiO6 (mvc-11012) 0.2104 0.020 4
CaLa3Mn4O12 (mp-694892) 0.1518 0.005 4
La2MgGeO6 (mp-11585) 0.2089 0.016 4
In2Ag (mp-760385) 0.7053 0.105 2
Hf2Ge (mp-1072256) 0.7072 0.661 2
CaLa9Ti5Cr5O30 (mp-694926) 0.2249 0.061 5
Ca2La8Ti5Cr5O30 (mp-743953) 0.2266 0.043 5
SrLa7TiGa7O24 (mp-720505) 0.2412 0.047 5
NaLa2Ti2MnO9 (mp-690559) 0.3514 0.141 5
SrLaMnRuO6 (mp-690590) 0.3416 0.052 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Ga (purity>99.95%), La2O3 (purity>99.95%), Mg(NO3)2(purity>99%) and Sr(NO3)2 (purity>99.5%) were used as the starting materials. Powders of the Sr- and Mg-doped LaGaO3 powders with the composi [...]
One of the major requirements for the development and commercialization of low-cost SOFCs is the reduction in the operating temperature. One of the methods to reach this aim is the use of solid electr [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LaGaO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: La Ga_d O
Final Energy/Atom
-7.2412 eV
Corrected Energy
-76.6255 eV
-76.6255 eV = -72.4118 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182543
  • 153308
  • 160268
  • 182540
  • 153309
  • 182542
  • 160270
  • 88351
  • 153310
  • 160265
  • 51286
  • 160266
  • 182541
  • 160269
  • 51287
  • 83349
  • 88350
  • 160267
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User remarks:
  • Lanthanum gallate - HT

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)