Final Magnetic Moment1.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.123 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. |
Density8.24 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 299.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 166.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 328.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 230.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 47.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 281.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 166.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 230.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 172.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 33.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 47.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 232.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 187.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 265.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 99.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 187.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 328.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 234.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 172.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 230.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 230.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 287.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 299.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 234.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 33.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 47.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 166.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 287.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
248 | 161 | 161 | 0 | 0 | 0 |
161 | 248 | 161 | 0 | 0 | 0 |
161 | 161 | 248 | 0 | 0 | 0 |
0 | 0 | 0 | 134 | 0 | 0 |
0 | 0 | 0 | 0 | 134 | 0 |
0 | 0 | 0 | 0 | 0 | 134 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.3 | -3.3 | -3.3 | 0 | 0 | 0 |
-3.3 | 8.3 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.5 | 0 | 0 |
0 | 0 | 0 | 0 | 7.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.5 |
Shear Modulus GV97 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR190 GPa |
Shear Modulus GVRH85 GPa |
Bulk Modulus KVRH190 GPa |
Elastic Anisotropy1.70 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PmSmHg2 (mp-983063) | 0.0000 | 0.000 | 3 |
RbNa2Sb (mp-975275) | 0.0000 | 0.014 | 3 |
Nd2ZnGa (mp-976344) | 0.0000 | 0.008 | 3 |
Li2LaPb (mp-861893) | 0.0000 | 0.000 | 3 |
LiY2Ru (mp-862673) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
GeBi3 (mp-973623) | 0.0000 | 0.226 | 2 |
Yb3Mg (mp-980034) | 0.0000 | 0.063 | 2 |
Yb3Zr (mp-979940) | 0.0000 | 0.367 | 2 |
Rb3Mo (mp-974933) | 0.0000 | 1.208 | 2 |
LaH3 (mp-1018144) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ge_d |
Final Energy/Atom-8.1489 eV |
Corrected Energy-32.5957 eV
-32.5957 eV = -32.5957 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)