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-0.641 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.885 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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] |
---|---|---|---|---|
Si (mp-149) | <1 0 0> | <0 1 0> | 0.000 | 269.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.000 | 269.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.015 | 207.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.017 | 158.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.017 | 237.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.022 | 269.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 0.023 | 269.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.026 | 67.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.038 | 269.3 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.040 | 237.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.041 | 158.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.044 | 158.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.048 | 316.9 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.054 | 67.3 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.055 | 269.3 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.068 | 207.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.074 | 237.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.077 | 134.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.078 | 269.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.081 | 237.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.087 | 269.3 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.088 | 269.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 0.095 | 67.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.101 | 237.6 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.102 | 172.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.114 | 269.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.117 | 237.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.118 | 79.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.121 | 104.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.122 | 269.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 0.126 | 67.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.126 | 207.9 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.129 | 104.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.133 | 207.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.143 | 207.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.186 | 202.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.187 | 134.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.189 | 269.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.194 | 237.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.217 | 207.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.229 | 237.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.233 | 316.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.259 | 158.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.267 | 202.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.268 | 237.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.270 | 134.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.271 | 237.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.272 | 269.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.295 | 237.6 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.301 | 104.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 21 | 27 | 0 | 0 | 0 |
21 | 73 | 22 | 0 | 0 | 0 |
27 | 22 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.4 | -2.9 | -4.9 | 0 | 0 | 0 |
-2.9 | 15.6 | -3.6 | 0 | 0 | 0 |
-4.9 | -3.6 | 16.7 | 0 | 0 | 0 |
0 | 0 | 0 | 41.2 | 0 | 0 |
0 | 0 | 0 | 0 | 23.1 | 0 |
0 | 0 | 0 | 0 | 0 | 42.9 |
Shear Modulus GV28 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbNaS (mp-8799) | 0.4176 | 0.000 | 3 |
BaClF (mp-23432) | 0.4184 | 0.000 | 3 |
BaCaGe (mp-16252) | 0.3869 | 0.000 | 3 |
BaCaSi (mp-16253) | 0.3862 | 0.000 | 3 |
BiOF (mp-23074) | 0.4217 | 0.027 | 3 |
Na2LiGaAs2 (mp-9722) | 0.2365 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.3125 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.2822 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.2893 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.2572 | 0.000 | 4 |
CaH2 (mp-23713) | 0.6046 | 0.000 | 2 |
SrH2 (mp-23714) | 0.6122 | 0.000 | 2 |
SrAl2 (mp-1071777) | 0.5845 | 0.012 | 2 |
Li2S (mp-1125) | 0.6032 | 0.056 | 2 |
Eu2Ge (mp-1095642) | 0.6242 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Na_pv Al P |
Final Energy/Atom-3.8242 eV |
Corrected Energy-91.7806 eV
-91.7806 eV = -91.7806 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)