Final Magnetic Moment0.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.210 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. |
Density10.37 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 301.5 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 147.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 34.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 49.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 278.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 147.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 241.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 278.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 60.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 174.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 241.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 180.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 278.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 208.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 147.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 313.3 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 180.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 174.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 278.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 174.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 344.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 60.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 174.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 313.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 295.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 139.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 174.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 208.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | 243.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 313.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 174.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 241.2 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 246.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 241.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 344.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 295.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 313.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 313.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 348.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 313.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 147.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 180.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 348.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 278.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
376 | 166 | 166 | 0 | 0 | 0 |
166 | 376 | 166 | 0 | 0 | 0 |
166 | 166 | 376 | 0 | 0 | 0 |
0 | 0 | 0 | 145 | 0 | 0 |
0 | 0 | 0 | 0 | 145 | 0 |
0 | 0 | 0 | 0 | 0 | 145 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 3.6 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 6.9 |
Shear Modulus GV129 GPa |
Bulk Modulus KV236 GPa |
Shear Modulus GR126 GPa |
Bulk Modulus KR236 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH236 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.028 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.063 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.198 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
Li3Tc (mp-976334) | 0.0000 | 0.614 | 2 |
Yb3V (mp-979942) | 0.0000 | 0.450 | 2 |
PrW3 (mp-975787) | 0.0000 | 0.772 | 2 |
RbAl (mp-975530) | 0.0000 | 0.656 | 2 |
Li3Ga (mp-976023) | 0.0000 | 0.011 | 2 |
PmBiAu2 (mp-862879) | 0.0000 | 0.000 | 3 |
Lu2MgOs (mp-865315) | 0.0000 | 0.000 | 3 |
Li2DyTl (mp-865581) | 0.0000 | 0.000 | 3 |
Ca2BiAu (mp-867799) | 0.0000 | 0.000 | 3 |
ZrGeRu2 (mp-977443) | 0.0000 | 0.000 | 3 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Ta (mp-50) | 0.0000 | 0.000 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Tl (mp-39) | 0.0000 | 0.000 | 1 |
Hf (mp-100) | 0.0000 | 0.183 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al W_pv |
Final Energy/Atom-8.9666 eV |
Corrected Energy-35.8663 eV
-35.8663 eV = -35.8663 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)