Final Magnetic Moment0.166 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 / Atom0.572 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.572 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. |
Density1.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK + Y |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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) | <1 0 0> | <1 1 0> | 216.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 252.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 279.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 244.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 229.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 216.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 152.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 229.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 252.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 168.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 244.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 113.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 279.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 168.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 174.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 168.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 244.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 314.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 229.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 305.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 252.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 244.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 314.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 305.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 209.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 139.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 229.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 244.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 174.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 349.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 152.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 8 | 3 | 0 | 0 | 0 |
8 | 4 | 3 | 0 | 0 | 0 |
3 | 3 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-65.4 | 168.9 | -45.7 | 0 | 0 | 0 |
168.9 | -65.4 | -45.7 | 0 | 0 | 0 |
-45.7 | -45.7 | 189.4 | 0 | 0 | 0 |
0 | 0 | 0 | 235.5 | 0 | 0 |
0 | 0 | 0 | 0 | 235.5 | 0 |
0 | 0 | 0 | 0 | 0 | 130.5 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy-3.09 |
Poisson's Ratio0.06 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.1969 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.2247 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4899 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5105 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5431 | 0.193 | 4 |
Sm3Ag (mp-978790) | 0.0035 | 0.156 | 2 |
Rb3Ba (mp-975053) | 0.0000 | 0.154 | 2 |
Li3In (mp-976055) | 0.0176 | 0.009 | 2 |
InTc3 (mp-985564) | 0.0106 | 0.327 | 2 |
Zn3Ir (mp-865362) | 0.0106 | 0.000 | 2 |
Na (mp-974920) | 0.2548 | 0.005 | 1 |
Rb (mp-975519) | 0.1812 | 0.017 | 1 |
Ba (mp-1058581) | 0.2587 | 0.019 | 1 |
Tl (mp-151) | 0.2666 | 0.010 | 1 |
In (mp-1055994) | 0.1589 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv |
Final Energy/Atom-1.8770 eV |
Corrected Energy-7.5080 eV
-7.5080 eV = -7.5080 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)