Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.412 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.607 eVIn 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. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <1 -1 1> | 0.017 | 170.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.043 | 150.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.043 | 150.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 0.046 | 206.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 0.053 | 250.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.060 | 289.9 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 0.067 | 113.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.072 | 150.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.080 | 145.0 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 -1> | 0.081 | 139.1 |
ZnTe (mp-2176) | <1 0 0> | <1 -1 1> | 0.083 | 113.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.086 | 308.3 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.087 | 213.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.104 | 270.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 -1 0> | 0.108 | 199.8 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 0.117 | 170.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.120 | 213.7 |
Mg (mp-153) | <1 1 0> | <0 1 -1> | 0.122 | 231.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.123 | 128.5 |
SiC (mp-8062) | <1 0 0> | <1 -1 1> | 0.136 | 56.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.141 | 128.5 |
SiC (mp-7631) | <0 0 1> | <1 -1 -1> | 0.158 | 166.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 -1> | 0.161 | 185.4 |
SiC (mp-11714) | <0 0 1> | <1 -1 -1> | 0.161 | 166.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.165 | 308.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.166 | 213.7 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.169 | 213.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.170 | 282.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 -1> | 0.173 | 324.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.178 | 213.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.178 | 282.6 |
C (mp-66) | <1 1 0> | <1 -1 0> | 0.180 | 199.8 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 0.200 | 170.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.210 | 179.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 0.211 | 324.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.219 | 77.1 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 0.219 | 150.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.219 | 154.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 0.223 | 150.5 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.254 | 179.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.254 | 225.0 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 0.260 | 150.5 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.271 | 274.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 0.277 | 150.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 -1> | 0.283 | 324.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.296 | 213.7 |
CdSe (mp-2691) | <1 0 0> | <1 -1 1> | 0.298 | 113.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.301 | 198.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.303 | 198.8 |
SiC (mp-7631) | <1 0 0> | <1 -1 -1> | 0.305 | 277.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
210 | 63 | 92 | 5 | 17 | -16 |
63 | 248 | 76 | -10 | -27 | 29 |
92 | 76 | 187 | 12 | 3 | -11 |
5 | -10 | 12 | 100 | -7 | -23 |
17 | -27 | 3 | -7 | 111 | 6 |
-16 | 29 | -11 | -23 | 6 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -1.1 | -2.6 | 0.1 | -1.2 | 1.3 |
-1.1 | 5.3 | -1.8 | 0.4 | 1.7 | -2.2 |
-2.6 | -1.8 | 7.5 | -0.7 | -0.4 | 0.9 |
0.1 | 0.4 | -0.7 | 10.8 | 0.6 | 2.7 |
-1.2 | 1.7 | -0.4 | 0.6 | 9.8 | -1.3 |
1.3 | -2.2 | 0.9 | 2.7 | -1.3 | 13.6 |
Shear Modulus GV87 GPa |
Bulk Modulus KV123 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.02873 | -0.01499 | 0.04555 | 0.00891 | 0.03855 | -0.14950 |
0.03570 | -0.43009 | 0.05017 | 0.09089 | 0.01420 | 0.05607 |
-0.03686 | -0.00043 | 0.10047 | -0.18089 | 0.09028 | 0.03983 |
Piezoelectric Modulus ‖eij‖max0.43266 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.14286 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Mn3SbO8 (mp-763186) | 0.4635 | 0.000 | 4 |
Li2VSi3O8 (mp-767616) | 0.5009 | 0.095 | 4 |
LiMnSnO4 (mp-770037) | 0.4878 | 0.001 | 4 |
LiNiSnO4 (mp-771613) | 0.4654 | 0.008 | 4 |
LiFeSbO4 (mp-771926) | 0.4824 | 0.003 | 4 |
ReP4 (mp-27267) | 0.3395 | 0.000 | 2 |
NiP4 (mp-769108) | 0.2860 | 0.076 | 2 |
FeP4 (mp-27164) | 0.3356 | 0.000 | 2 |
NiP4 (mp-770274) | 0.3130 | 0.080 | 2 |
P4Ru (mp-27173) | 0.3226 | 0.000 | 2 |
Si4P4Ru (mp-14983) | 0.3493 | 0.000 | 3 |
Co(SiP)3 (mp-29187) | 0.3091 | 0.000 | 3 |
Si2P2Pt (mp-505309) | 0.3417 | 0.124 | 3 |
Fe(SiP)4 (mp-9198) | 0.3243 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.3945 | 0.000 | 3 |
Li4Ti2Cr3Ni3O16 (mp-770552) | 0.5855 | 0.085 | 5 |
Li4Mn2Fe3Ni3O16 (mp-766768) | 0.5943 | 0.082 | 5 |
Li4Ti2Mn3Cr3O16 (mp-770152) | 0.5757 | 0.024 | 5 |
Li4Nb3Cu3(SnO8)2 (mp-775145) | 0.5880 | 0.128 | 5 |
Li4Cr3Co2Sn3O16 (mp-775520) | 0.5868 | 0.097 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: Si P Pt |
Final Energy/Atom-5.9358 eV |
Corrected Energy-71.2292 eV
-71.2292 eV = -71.2292 eV (uncorrected energy)
|
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)