Final Magnetic Moment0.351 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-1.025 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. |
Density6.09 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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 255.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 170.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 85.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 255.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 255.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 85.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 120.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 255.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 255.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 120.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 170.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 240.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 120.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 120.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 147.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 120.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 255.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 170.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 240.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 255.0 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 255.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 85.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 255.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 240.4 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 120.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 85.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 240.4 |
Si (mp-149) | <1 1 1> | <1 0 0> | 255.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 147.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 240.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 170.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 170.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
122 | 37 | 37 | 0 | 0 | 0 |
37 | 122 | 37 | 0 | 0 | 0 |
37 | 37 | 122 | 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) |
|||||
---|---|---|---|---|---|
9.6 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 9.6 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 9.6 | 0 | 0 | 0 |
0 | 0 | 0 | 39.8 | 0 | 0 |
0 | 0 | 0 | 0 | 39.8 | 0 |
0 | 0 | 0 | 0 | 0 | 39.8 |
Shear Modulus GV32 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.0672 | 0.027 | 3 |
Nd(SmSb)3 (mp-675554) | 0.0710 | 0.039 | 3 |
Ca(Nd2Se3)4 (mp-38586) | 0.0945 | 0.014 | 3 |
Tb2SmS4 (mp-38931) | 0.0893 | 0.062 | 3 |
YbPr11Se16 (mp-531712) | 0.0968 | 0.016 | 3 |
La4Bi3 (mp-23187) | 0.0104 | 0.008 | 2 |
Gd3S4 (mp-20036) | 0.0034 | 0.013 | 2 |
Sm4Bi3 (mp-23283) | 0.0030 | 0.000 | 2 |
Dy4Sb3 (mp-1927) | 0.0090 | 0.000 | 2 |
Ba4Bi3 (mp-30892) | 0.0104 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Sb |
Final Energy/Atom-6.4899 eV |
Corrected Energy-90.8588 eV
-90.8588 eV = -90.8588 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)