Final Magnetic Moment3.001 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-0.817 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.291 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 108.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 108.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.001 | 264.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.001 | 132.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.002 | 323.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.003 | 108.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.005 | 36.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.005 | 251.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.010 | 143.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.010 | 323.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.012 | 108.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.015 | 359.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.023 | 251.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.024 | 108.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.026 | 287.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.026 | 143.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.036 | 143.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.039 | 323.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.043 | 136.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.053 | 108.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.068 | 132.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.075 | 287.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.077 | 179.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.086 | 251.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.094 | 323.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.098 | 359.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.107 | 251.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.115 | 132.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.116 | 36.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.117 | 36.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.122 | 323.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.126 | 108.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.138 | 287.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.139 | 323.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.140 | 132.0 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.142 | 179.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.159 | 215.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.169 | 251.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.171 | 179.9 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.177 | 179.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.178 | 323.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.184 | 323.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.187 | 251.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.193 | 323.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.196 | 264.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.202 | 143.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.203 | 179.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.204 | 179.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.215 | 179.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.216 | 359.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 13 | 3 | 0 | -0 | 0 |
13 | 48 | 3 | -0 | 0 | 0 |
3 | 3 | 2 | 0 | 0 | 0 |
0 | -0 | 0 | 0 | 0 | 0 |
-0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.1 | -5.2 | -27.9 | -3.1 | 10.1 | 0 |
-5.2 | 24.1 | -27.9 | 3.1 | -10.1 | 0 |
-27.9 | -27.9 | 604.4 | 0 | 0 | 0 |
-3.1 | 3.1 | 0 | 3050.8 | 0 | -20.1 |
10.1 | -10.1 | 0 | 0 | 3050.8 | -6.2 |
0 | 0 | 0 | -20.1 | -6.2 | 58.6 |
Shear Modulus GV9 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy64.24 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.42 | -0.00 | 0.00 |
-0.00 | 5.42 | 0.00 |
0.00 | 0.00 | 3.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.96 | -0.00 | 0.00 |
-0.00 | 6.96 | 0.00 |
0.00 | 0.00 | 3.32 |
Polycrystalline dielectric constant
εpoly∞
4.67
|
Polycrystalline dielectric constant
εpoly
5.74
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrFeCl6 (mp-28208) | 0.0523 | 0.168 | 3 |
HfFeCl6 (mp-28220) | 0.1422 | 0.167 | 3 |
BaUI6 (mp-574430) | 0.5618 | 0.000 | 3 |
RbGeIO6 (mp-549697) | 0.7035 | 0.000 | 4 |
CrCl3 (mp-27630) | 0.0710 | 0.001 | 2 |
RhBr3 (mp-27871) | 0.0867 | 0.000 | 2 |
CrCl3 (mp-567504) | 0.0876 | 0.000 | 2 |
RuCl3 (mp-570997) | 0.1031 | 0.028 | 2 |
VCl3 (mp-28117) | 0.0444 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Br |
Final Energy/Atom-4.4578 eV |
Corrected Energy-35.6628 eV
-35.6628 eV = -35.6628 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)