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-0.028 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. |
Density6.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.076 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <1 1 1> | <0 1 0> | 0.001 | 103.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.008 | 128.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 0.014 | 71.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.014 | 243.1 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.015 | 243.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.015 | 128.8 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.017 | 128.8 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.017 | 128.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.023 | 294.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.045 | 98.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.054 | 98.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.060 | 243.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.061 | 257.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.064 | 155.2 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.067 | 155.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.067 | 288.4 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.068 | 243.1 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.070 | 155.2 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.076 | 155.2 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.079 | 288.4 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.086 | 214.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.089 | 128.8 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.090 | 243.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.092 | 322.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 0.095 | 214.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.098 | 193.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.108 | 257.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.110 | 257.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.112 | 322.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.117 | 155.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.121 | 128.8 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.122 | 243.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.124 | 322.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.124 | 165.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.127 | 128.8 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.130 | 243.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.131 | 98.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.132 | 257.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.133 | 257.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.136 | 247.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.137 | 243.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.139 | 310.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.141 | 322.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.142 | 322.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.143 | 147.5 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.144 | 243.1 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.147 | 193.2 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.147 | 155.2 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.149 | 257.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.150 | 155.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 26 | 30 | 0 | 0 | 0 |
26 | 85 | 29 | 0 | 0 | 0 |
30 | 29 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -2.6 | -3.6 | 0 | 0 | 0 |
-2.6 | 13.9 | -3.9 | 0 | 0 | 0 |
-3.6 | -3.9 | 14.9 | 0 | 0 | 0 |
0 | 0 | 0 | 26.6 | 0 | 0 |
0 | 0 | 0 | 0 | 33.6 | 0 |
0 | 0 | 0 | 0 | 0 | 54.1 |
Shear Modulus GV29 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.25 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.726 | 25.316 | 2.826 | 7.339 | |||
pack_evans_james | -2.726 | 25.318 | 0.313 | 3.782 | |||
vinet | -2.727 | 25.296 | 2.888 | 5.811 | |||
tait | -2.726 | 25.297 | 0.316 | 5.941 | |||
birch_euler | -2.726 | 25.311 | 0.355 | 0.806 | |||
pourier_tarantola | -2.728 | 25.287 | 0.055 | 2.850 | |||
birch_lagrange | -2.732 | 25.304 | 0.207 | 6.414 | |||
murnaghan | -2.725 | 25.348 | 0.305 | 3.626 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnAs (mp-7372) | 0.2356 | 0.019 | 2 |
CdAs (mp-7373) | 0.5297 | 0.016 | 2 |
TlF (mp-558134) | 0.5069 | 0.006 | 2 |
ZnBi (mp-1006226) | 0.1261 | 0.107 | 2 |
CdSb (mp-1321) | 0.3157 | 0.000 | 2 |
Bi (mp-1067758) | 0.6452 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sb |
Final Energy/Atom-2.7224 eV |
Corrected Energy-43.5579 eV
-43.5579 eV = -43.5579 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)