material

TiMnO4

ID:

mp-775296

DOI:

10.17188/1303046


Material Details

Final Magnetic Moment
3.003 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.614 eV

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

Energy Above Hull / Atom
0.055 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
4.07 g/cm3

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

Decomposes To
MnO2 + TiO2
Band Gap
0.160 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
I4m2 [119]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Electronic Structure

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.003 128.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.005 128.5
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.008 203.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.009 157.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 157.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.014 114.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.015 356.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.015 114.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.016 228.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.017 228.4
InP (mp-20351) <1 0 0> <0 0 1> 0.025 71.4
C (mp-66) <1 0 0> <0 0 1> 0.039 114.2
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.043 252.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.044 199.8
C (mp-48) <1 0 1> <1 0 0> 0.049 180.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.049 264.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.051 299.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.056 271.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.058 128.5
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.061 203.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.062 356.8
BN (mp-984) <0 0 1> <0 0 1> 0.074 114.2
BN (mp-984) <1 0 1> <0 0 1> 0.075 242.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.076 71.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.087 128.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.088 153.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.094 349.0
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.095 314.0
Mg (mp-153) <0 0 1> <0 0 1> 0.097 157.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.098 116.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.107 128.5
SiC (mp-7631) <1 1 1> <0 0 1> 0.108 242.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.112 108.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.123 271.2
KP(HO2)2 (mp-23959) <1 1 1> <1 0 1> 0.124 155.1
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.138 252.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.138 193.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.139 99.9
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.144 211.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.152 28.5
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.155 254.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.155 157.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.156 157.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.157 349.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.171 14.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.176 128.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.184 71.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.193 252.4
Al (mp-134) <1 0 0> <0 0 1> 0.194 128.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.205 256.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
353 83 106 0 0 0
83 353 106 0 0 0
106 106 221 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.4 -1.4 0 0 0
-0.4 3.3 -1.4 0 0 0
-1.4 -1.4 5.9 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 18.4
Shear Modulus GV
73 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 1.13443 0.00000
0.00000 0.00000 0.00000 -1.13443 0.00000 0.00000
0.65728 -0.65728 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.13443 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.32 0.00 0.00
0.00 10.32 0.00
0.00 0.00 7.53
Dielectric Tensor εij (total)
33.81 0.00 0.00
0.00 33.81 0.00
0.00 0.00 15.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.39
Polycrystalline dielectric constant εpoly
(total)
27.87
Refractive Index n
3.06
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiVO4 (mp-780818) 0.0878 0.095 3
TiFeO4 (mp-773534) 0.1163 0.087 3
NbFeO4 (mp-774156) 0.0883 0.057 3
MnSbO4 (mp-774143) 0.1118 0.052 3
Ti15NbO32 (mp-1099073) 0.1146 0.002 3
LiFe5(OF2)4 (mp-782691) 0.3402 0.067 4
Ti2Mn3Cr3O16 (mp-771540) 0.4988 0.075 4
Mn3Cr3(WO8)2 (mp-778921) 0.5031 0.084 4
LiV(OF)2 (mp-764229) 0.4968 0.027 4
AlV(WO4)2 (mvc-704) 0.4971 0.021 4
IrO2 (mp-1014261) 0.1695 0.258 2
SnO2 (mp-755071) 0.1671 0.057 2
TiO2 (mp-390) 0.1328 0.006 2
CeSe2 (mp-1080295) 0.1741 0.120 2
TiO2 (mp-34688) 0.1594 0.015 2
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Ti_pv Mn_pv O
Final Energy/Atom
-7.9943 eV
Corrected Energy
-52.4558 eV
-52.4558 eV = -47.9658 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6809 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)