Final Magnetic Moment0.101 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-1.058 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeBr2 + LiBr |
Band Gap0.539 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 MauguinCmmm [65] |
Hall-C 2 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] |
---|---|---|---|---|
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.001 | 289.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.006 | 360.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.012 | 96.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.012 | 300.2 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.012 | 120.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.013 | 209.4 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.016 | 154.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.016 | 257.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.017 | 240.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.021 | 125.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.022 | 209.4 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.023 | 86.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.025 | 125.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.026 | 360.3 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.026 | 335.1 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.027 | 86.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.028 | 293.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.031 | 335.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.031 | 125.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.032 | 289.1 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 1> | 0.032 | 275.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.035 | 289.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.037 | 180.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.039 | 86.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.042 | 86.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.042 | 86.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.044 | 201.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.045 | 86.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.045 | 293.2 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.046 | 150.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.047 | 86.8 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.048 | 257.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.049 | 257.7 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.050 | 167.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.051 | 270.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.052 | 167.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.052 | 289.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.053 | 240.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.055 | 289.1 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.056 | 125.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.059 | 125.7 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.060 | 240.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.060 | 192.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.060 | 289.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.062 | 209.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.063 | 167.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.065 | 206.1 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.065 | 103.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.066 | 192.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.067 | 335.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 10 | 10 | 0 | 0 | 0 |
10 | 34 | 14 | 0 | 0 | 0 |
10 | 14 | 52 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.8 | -8.7 | -4.2 | 0 | 0 | 0 |
-8.7 | 35.2 | -7.6 | 0 | 0 | 0 |
-4.2 | -7.6 | 22.1 | 0 | 0 | 0 |
0 | 0 | 0 | 72.5 | 0 | 0 |
0 | 0 | 0 | 0 | 99.6 | 0 |
0 | 0 | 0 | 0 | 0 | 77.8 |
Shear Modulus GV13 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(HoSe2)2 (mp-675701) | 0.1914 | 0.014 | 3 |
Li(VS2)2 (mvc-16776) | 0.2263 | 0.077 | 3 |
Li2CoCl4 (mp-22980) | 0.1781 | 0.020 | 3 |
Li2MnBr4 (mp-28250) | 0.1261 | 0.014 | 3 |
Li2MgBr4 (mp-29009) | 0.1235 | 0.015 | 3 |
LiTiFeO4 (mp-762701) | 0.3300 | 0.092 | 4 |
Li2TiV3O8 (mp-769560) | 0.3725 | 0.080 | 4 |
Li2Cr3CoO8 (mp-763336) | 0.3733 | 0.082 | 4 |
Li2Fe3CoO8 (mp-763033) | 0.3729 | 0.048 | 4 |
LiTi4VO8 (mp-768022) | 0.2647 | 0.107 | 4 |
Ti3O4 (mp-755875) | 0.3296 | 0.055 | 2 |
Ni3O4 (mp-849536) | 0.3753 | 0.048 | 2 |
Ni3Cl4 (mp-1096772) | 0.2382 | 0.251 | 2 |
Ni3Cl4 (mp-1096769) | 0.2216 | 0.247 | 2 |
Ni3Cl4 (mp-1096770) | 0.2479 | 0.251 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv Br |
Final Energy/Atom-3.7430 eV |
Corrected Energy-26.2008 eV
-26.2008 eV = -26.2008 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)