Final Magnetic Moment0.000 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-0.495 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. |
Density10.57 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.016 | 274.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.022 | 156.2 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 0.029 | 91.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.030 | 183.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.030 | 104.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.035 | 274.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.037 | 274.8 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.044 | 150.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.057 | 301.6 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 0.057 | 91.6 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.061 | 183.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.076 | 274.8 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.079 | 312.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 0.080 | 274.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.110 | 156.2 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.115 | 183.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.116 | 312.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 0.138 | 91.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.144 | 52.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.164 | 158.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.164 | 158.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.185 | 226.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 1> | 0.191 | 91.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.216 | 274.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.221 | 312.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.221 | 156.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.223 | 156.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 0.247 | 274.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.252 | 259.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.252 | 129.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 0.253 | 274.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.253 | 301.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.265 | 91.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.267 | 274.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 0.269 | 75.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.275 | 129.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.286 | 156.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.288 | 274.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.289 | 52.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.298 | 150.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 0.301 | 274.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.309 | 183.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.314 | 52.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.322 | 312.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.329 | 312.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.332 | 312.3 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.333 | 260.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.337 | 312.3 |
Si (mp-149) | <1 0 0> | <0 1 1> | 0.340 | 91.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 0.354 | 91.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
220 | 63 | 63 | 0 | 0 | 0 |
63 | 216 | 86 | 0 | 0 | 0 |
63 | 86 | 191 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -1 | -1.2 | 0 | 0 | 0 |
-1 | 5.8 | -2.3 | 0 | 0 | 0 |
-1.2 | -2.3 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV65 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SnSb4 (mp-675535) | 0.6370 | 0.230 | 3 |
Na5TlSn3 (mp-31483) | 0.6536 | 0.000 | 3 |
CeMg6B (mp-1098076) | 0.6326 | 0.379 | 3 |
Hf2Al3 (mp-846) | 0.0998 | 0.002 | 2 |
SrIn (mp-608072) | 0.5157 | 0.000 | 2 |
Zr2Al3 (mp-1482) | 0.1214 | 0.000 | 2 |
Zr2Ga3 (mp-30686) | 0.0727 | 0.000 | 2 |
SrIn (mp-655461) | 0.5136 | 0.003 | 2 |
Rb (mp-640416) | 0.6663 | 0.057 | 1 |
Si (mp-1079649) | 0.7497 | 0.426 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ga_d |
Final Energy/Atom-6.2950 eV |
Corrected Energy-62.9498 eV
-62.9498 eV = -62.9498 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)