material

NbGa3
ID:

mp-1973
DOI:

10.17188/1194938

Tags: Gallium niobium (3/1)

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
-0.308 eV

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

Energy Above Hull / Atom
0.000 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
7.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 103833 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 132.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.003 132.0
AlN (mp-661) <0 0 1> <0 0 1> 0.007 161.3
Cu (mp-30) <1 0 0> <0 0 1> 0.008 117.3
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.011 143.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.012 101.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.014 238.7
Ge (mp-32) <1 0 0> <0 0 1> 0.033 132.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.042 73.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.050 110.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.059 67.5
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.064 257.7
C (mp-48) <1 1 1> <0 0 1> 0.073 337.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.075 293.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.092 132.0
GaSe (mp-1943) <1 0 1> <0 0 1> 0.101 278.7
Al (mp-134) <1 0 0> <0 0 1> 0.109 132.0
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.109 132.0
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.111 257.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.113 110.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.117 73.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.117 146.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.118 270.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.121 234.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.127 14.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.128 234.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.131 234.7
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.141 199.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.142 270.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.143 293.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.143 270.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.159 236.3
GaTe (mp-542812) <0 1 0> <1 1 0> 0.167 191.0
TiO2 (mp-390) <1 0 0> <1 0 1> 0.169 36.8
Ag (mp-124) <1 1 1> <1 0 0> 0.169 236.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.185 278.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.186 322.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.197 132.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.200 249.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.201 236.3
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.201 270.1
AlN (mp-661) <1 1 1> <1 0 0> 0.205 168.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.207 278.7
TiO2 (mp-390) <1 1 0> <1 0 1> 0.209 257.7
SiC (mp-7631) <1 1 1> <0 0 1> 0.217 249.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.238 234.7
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.241 299.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.243 293.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.243 143.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.247 73.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
237 94 49 0 0 0
94 237 49 0 0 0
49 49 245 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.9 -0.6 0 0 0
-1.9 5.1 -0.6 0 0 0
-0.6 -0.6 4.3 0 0 0
0 0 0 13.1 0 0
0 0 0 0 13.1 0
0 0 0 0 0 8.8
Shear Modulus GV
88 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCo2Ni (mp-20551) 0.6164 0.080 3
MnGaFe2 (mp-1065753) 0.6442 0.038 3
SiHg3 (mp-978533) 0.0484 0.412 2
ZnHg3 (mp-971767) 0.0479 0.115 2
ZrIn3 (mp-570578) 0.0541 0.000 2
NbFe3 (mp-999391) 0.0457 0.131 2
TaGa3 (mp-11416) 0.0452 0.000 2
Rb (mp-975519) 0.6007 0.017 1
Ba (mp-1058581) 0.5456 0.019 1
Cs (mp-1012110) 0.5889 0.046 1
Ga (mp-140) 0.5076 0.024 1
In (mp-1055994) 0.5784 0.030 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Ga_d
Final Energy/Atom
-5.1049 eV
Corrected Energy
-20.4195 eV
-20.4195 eV = -20.4195 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 634760
  • 634765
  • 634766
  • 103833
  • 103834
  • 634755
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User remarks:
  • Gallium niobium (3/1)

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)