Final Magnetic Moment0.070 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-1.041 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 113.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 196.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 196.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 160.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 196.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 113.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 160.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 196.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 226.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 226.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 160.4 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 196.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 226.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 196.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 196.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 196.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 226.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 226.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 160.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 226.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 113.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 160.4 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 196.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 226.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 226.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 226.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 113.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 113.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 160.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 113.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 160.4 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 160.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 196.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 160.4 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 196.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 226.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 160.4 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 196.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 43 | 43 | 0 | 0 | 0 |
43 | 41 | 43 | 0 | 0 | 0 |
43 | 43 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-256.9 | 132.4 | 132.4 | -0.0 | 0.0 | 0.0 |
132.4 | -256.9 | 132.4 | 0.0 | -0.0 | -0.0 |
132.4 | 132.4 | -256.9 | 0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 40.7 | 0.0 | -0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 40.7 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | -0.0 | 40.7 |
Shear Modulus GV14 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR-3 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy-25.42 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe(NF2)3 (mp-1079464) | 0.0399 | 1.402 | 3 |
BaBiO3 (mp-23438) | 0.0859 | 0.025 | 3 |
Ti(NF2)3 (mp-1080110) | 0.0323 | 1.493 | 3 |
Co(IN2)3 (mp-1078734) | 0.0938 | 2.051 | 3 |
Co(IN2)3 (mp-1084766) | 0.0341 | 2.051 | 3 |
K2NaInF6 (mp-6686) | 0.0018 | 0.000 | 4 |
Ca6Sn2NF (mp-989590) | 0.0051 | 0.000 | 4 |
K2NaMoF6 (mp-612207) | 0.0027 | 0.000 | 4 |
K2NaMoF6 (mp-556487) | 0.0031 | 0.000 | 4 |
Sr2TaInO6 (mp-1080506) | 0.0040 | 0.042 | 4 |
Ba3Bi2 (mp-1013736) | 0.1859 | 0.386 | 2 |
Fe2O3 (mp-1068212) | 0.1752 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1858 | 0.695 | 2 |
Sr3As2 (mp-1013559) | 0.1859 | 0.371 | 2 |
Ba3As2 (mp-1013560) | 0.1859 | 0.414 | 2 |
BaLiPrTeO6 (mp-41219) | 0.0031 | 0.070 | 5 |
BaLaTaMnO6 (mp-41283) | 0.0162 | 0.117 | 5 |
BaLiLaTeO6 (mp-40189) | 0.0112 | 0.030 | 5 |
BaLaMnMoO6 (mp-40356) | 0.0289 | 0.189 | 5 |
BaLaTaMnO6 (mp-622599) | 0.0177 | 0.117 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7265 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv In_d N F |
Final Energy/Atom-3.5422 eV |
Corrected Energy-35.4223 eV
-35.4223 eV = -35.4223 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)