Final Magnetic Moment0.995 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-2.338 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.457 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypePlane
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.001 | 301.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.001 | 134.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.001 | 215.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.001 | 224.4 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.001 | 244.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.002 | 268.8 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.002 | 244.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.002 | 299.3 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.003 | 244.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.003 | 74.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.004 | 183.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.005 | 299.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.005 | 183.6 |
Au (mp-81) | <1 0 0> | <0 1 1> | 0.006 | 310.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.006 | 310.6 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.006 | 224.0 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.006 | 299.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.007 | 268.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.008 | 174.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.008 | 215.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.009 | 149.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 0.009 | 310.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.009 | 313.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.009 | 61.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.010 | 215.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.010 | 179.2 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.010 | 186.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.010 | 244.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.010 | 172.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.011 | 43.0 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.011 | 299.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.011 | 258.2 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 0.012 | 310.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 0.012 | 224.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.012 | 344.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.012 | 310.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.013 | 61.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.013 | 61.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.013 | 244.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.013 | 215.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.013 | 244.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.014 | 244.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.014 | 129.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.014 | 301.2 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 0.014 | 310.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.014 | 61.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.014 | 224.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.015 | 61.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.016 | 129.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 0.017 | 62.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 4 | 5 | 0 | 0 | 0 |
4 | 8 | 7 | 0 | 0 | 0 |
5 | 7 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
196 | -102.3 | -6.7 | 0 | 0 | 0 |
-102.3 | 198.8 | -23.4 | 0 | 0 | 0 |
-6.7 | -23.4 | 33.2 | 0 | 0 | 0 |
0 | 0 | 0 | 223.8 | 0 | 0 |
0 | 0 | 0 | 0 | 172.6 | 0 |
0 | 0 | 0 | 0 | 0 | 245 |
Shear Modulus GV5 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy2.79 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RuOF4 (mp-683982) | 0.4949 | 0.005 | 3 |
Ta2Hg2F11 (mp-581413) | 0.4878 | 0.000 | 3 |
OsOF4 (mp-558879) | 0.4862 | 0.013 | 3 |
CsSb2F11 (mp-556061) | 0.4865 | 0.000 | 3 |
CrSbF10 (mp-566402) | 0.4422 | 0.000 | 3 |
SbI(OF4)2 (mp-557917) | 0.5742 | 0.024 | 4 |
ReSb(OF4)2 (mp-558576) | 0.6238 | 0.000 | 4 |
Sb2SNF11 (mp-560450) | 0.4745 | 0.067 | 4 |
ReTe5O6F25 (mp-649177) | 0.6216 | 0.026 | 4 |
SbMoOF9 (mp-567264) | 0.5927 | 0.000 | 4 |
VF5 (mp-766781) | 0.4162 | 0.007 | 2 |
VF5 (mp-558797) | 0.2990 | 0.000 | 2 |
VF5 (mp-765273) | 0.3738 | 0.007 | 2 |
VF5 (mp-765241) | 0.3047 | 0.005 | 2 |
VF5 (mp-765218) | 0.3531 | 0.013 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.5514 | 0.080 | 5 |
LiAl2H6ClO6 (mp-643655) | 0.6389 | 0.000 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6557 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.7106 | 0.092 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.6427 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv F |
Final Energy/Atom-4.7953 eV |
Corrected Energy-123.1402 eV
-123.1402 eV = -115.0882 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction)
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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)