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 OrderingNM |
Formation Energy / Atom-0.244 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.337 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 216.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 243.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 76.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 297.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 153.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 243.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 181.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 243.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 230.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 303.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 216.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 230.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 297.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 243.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 352.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 352.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 244.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 216.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 27.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 189.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 352.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 189.5 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 307.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 307.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 153.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 307.0 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 307.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 352.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 135.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 181.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 243.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.6 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 216.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 189.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 216.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 108.3 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 216.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 230.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 243.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 181.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 108.3 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 297.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 243.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 75 | 75 | 0 | 0 | 0 |
75 | 165 | 75 | 0 | 0 | 0 |
75 | 75 | 162 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -2.6 | -2.7 | 0 | 0 | 0 |
-2.6 | 8.5 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13.4 |
Shear Modulus GV63 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.61754 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.61754 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.72251 |
Piezoelectric Modulus ‖eij‖max0.72251 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
18.20 | 0.00 | 0.00 |
0.00 | 18.20 | 0.00 |
0.00 | 0.00 | 19.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.14 | 0.00 | 0.00 |
0.00 | 21.14 | 0.00 |
0.00 | 0.00 | 21.89 |
Polycrystalline dielectric constant
εpoly∞
18.58
|
Polycrystalline dielectric constant
εpoly
21.39
|
Refractive Index n4.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3SbS4 (mp-760415) | 0.0652 | 0.005 | 3 |
GaCuTe2 (mp-3839) | 0.0728 | 0.000 | 3 |
ZnCd3Se4 (mp-1078597) | 0.0691 | 0.009 | 3 |
FeCu3S4 (mp-1078387) | 0.0691 | 0.011 | 3 |
CrCd3Te4 (mp-1079533) | 0.0469 | 0.115 | 3 |
MnAg2GeTe4 (mp-1025568) | 0.0613 | 0.000 | 4 |
CoCu2SiS4 (mp-556830) | 0.0339 | 0.065 | 4 |
FeCu2SiSe4 (mp-1025510) | 0.0635 | 0.223 | 4 |
CoCu2SiS4 (mp-11769) | 0.0291 | 0.065 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0761 | 0.005 | 4 |
BeP2 (mp-27148) | 0.1097 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.1141 | 0.006 | 2 |
MnS (mp-850037) | 0.1179 | 0.081 | 2 |
BC7 (mp-1095030) | 0.0987 | 0.276 | 2 |
SiGe (mp-1096549) | 0.0885 | 0.066 | 2 |
Si (mp-149) | 0.1420 | 0.000 | 1 |
Sn (mp-117) | 0.1420 | 0.000 | 1 |
C (mp-66) | 0.1420 | 0.136 | 1 |
Ge (mp-32) | 0.1420 | 0.000 | 1 |
Se (mp-12771) | 0.1420 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ni_pv P |
Final Energy/Atom-5.7066 eV |
Corrected Energy-45.4394 eV
Uncorrected energy = -45.6524 eV
Composition-based energy adjustment (0.071 eV/atom x 3.0 atoms) = 0.2130 eV
Corrected energy = -45.4394 eV
|
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)