Final Magnetic Moment0.172 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.134 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. |
Density5.37 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 208.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.001 | 261.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.001 | 120.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.002 | 160.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.003 | 115.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.003 | 120.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.003 | 98.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.006 | 120.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.006 | 98.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.007 | 294.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.011 | 261.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.012 | 208.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.013 | 185.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.017 | 160.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.018 | 277.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.019 | 261.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.024 | 115.7 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.031 | 254.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.031 | 115.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.032 | 115.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.041 | 261.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.044 | 280.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.044 | 277.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.045 | 229.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.048 | 115.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.052 | 208.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.056 | 347.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.058 | 208.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.058 | 229.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.060 | 185.0 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.060 | 229.0 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.063 | 261.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.064 | 130.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.067 | 231.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.071 | 277.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.072 | 327.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.075 | 130.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.075 | 280.4 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.077 | 160.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.080 | 280.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.081 | 185.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.084 | 323.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.089 | 115.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.095 | 200.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 1> | 0.095 | 200.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.099 | 280.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.103 | 115.7 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.108 | 200.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.114 | 208.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.115 | 196.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 133 | 133 | 0 | 0 | 0 |
133 | 211 | 133 | 0 | 0 | 0 |
133 | 133 | 211 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -3.6 | -3.6 | 0 | 0 | 0 |
-3.6 | 9.3 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 409 | 0 | 0 |
0 | 0 | 0 | 0 | 409 | 0 |
0 | 0 | 0 | 0 | 0 | 409 |
Shear Modulus GV17 GPa |
Bulk Modulus KV159 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR159 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH159 GPa |
Elastic Anisotropy16.75 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3Ru (mp-1272) | 0.0000 | 0.082 | 2 |
Nb3In (mp-22060) | 0.0000 | 0.032 | 2 |
V3Sn (mp-21342) | 0.0000 | 0.000 | 2 |
V3Ge (mp-1221) | 0.0000 | 0.000 | 2 |
Tl3Au (mp-1080569) | 0.0000 | 0.107 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.081 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al V_pv |
Final Energy/Atom-7.8836 eV |
Corrected Energy-63.0685 eV
-63.0685 eV = -63.0685 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)