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-1.175 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3SbS4 |
Band Gap2.122 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 315.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 315.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 315.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 257.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 284.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 257.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 353.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 289.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 63.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 141.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 63.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 89.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 224.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 160.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 212.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 141.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 284.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 224.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 321.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 321.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 70.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 224.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 178.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 353.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 160.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 257.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 192.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 321.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 70.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 20 | 19 | 0 | 0 | 0 |
20 | 41 | 19 | 0 | 0 | 0 |
19 | 19 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
37.5 | -10.5 | -17 | 0 | 0 | 0 |
-10.5 | 37.5 | -17 | 0 | 0 | 0 |
-17 | -17 | 55 | 0 | 0 | 0 |
0 | 0 | 0 | 58.5 | 0 | 0 |
0 | 0 | 0 | 0 | 58.5 | 0 |
0 | 0 | 0 | 0 | 0 | 59.9 |
Shear Modulus GV14 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.13064 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.13064 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.17642 |
Piezoelectric Modulus ‖eij‖max0.17642 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.39 | 0.00 | 0.00 |
0.00 | 4.39 | 0.00 |
0.00 | 0.00 | 4.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.83 | 0.00 | 0.00 |
0.00 | 6.83 | 0.00 |
0.00 | 0.00 | 7.19 |
Polycrystalline dielectric constant
εpoly∞
4.51
|
Polycrystalline dielectric constant
εpoly
6.95
|
Refractive Index n2.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.0652 | 0.000 | 3 |
Cu3AsSe4 (mp-675626) | 0.0640 | 0.000 | 3 |
In4As3Se (mp-685956) | 0.0675 | 0.061 | 3 |
FeCu3S4 (mp-1078387) | 0.0680 | 0.011 | 3 |
Al3GaN4 (mp-1019378) | 0.0710 | 0.019 | 3 |
FeCu2SiSe4 (mp-1025510) | 0.0436 | 0.223 | 4 |
ZnCu2GeS4 (mp-6408) | 0.0554 | 0.000 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.0675 | 0.000 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0660 | 0.005 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0624 | 0.004 | 4 |
BeP2 (mp-27148) | 0.1074 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.1048 | 0.006 | 2 |
CuBr (mp-32880) | 0.1255 | 0.001 | 2 |
BC7 (mp-1095030) | 0.0816 | 0.276 | 2 |
SiGe (mp-1096549) | 0.0732 | 0.066 | 2 |
Si (mp-149) | 0.1415 | 0.000 | 1 |
Sn (mp-117) | 0.1415 | 0.000 | 1 |
C (mp-66) | 0.1415 | 0.136 | 1 |
Ge (mp-32) | 0.1415 | 0.000 | 1 |
Se (mp-12771) | 0.1415 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb S |
Final Energy/Atom-4.1435 eV |
Corrected Energy-35.1598 eV
Uncorrected energy = -33.1478 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -35.1598 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)