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 OrderingUnknown |
Formation Energy / Atom-1.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgSe + Al2Se3 |
Band Gap1.099 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 212.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.000 | 330.0 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.001 | 172.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.003 | 193.9 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.008 | 223.9 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.010 | 258.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.011 | 212.7 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.012 | 129.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.012 | 258.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.013 | 129.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.014 | 172.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.014 | 193.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.015 | 323.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.016 | 258.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.019 | 258.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.019 | 129.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.023 | 129.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.024 | 212.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.024 | 212.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.025 | 279.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.027 | 258.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.027 | 323.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.030 | 172.8 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.032 | 53.2 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.035 | 198.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.039 | 159.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.041 | 93.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.047 | 279.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.049 | 239.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.049 | 323.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.050 | 264.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.051 | 345.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.054 | 252.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.054 | 279.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.058 | 93.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.059 | 159.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.061 | 193.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.061 | 129.3 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.063 | 212.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.063 | 53.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.064 | 193.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.065 | 159.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.067 | 193.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.067 | 323.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.068 | 252.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.069 | 330.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.070 | 330.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.072 | 264.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.076 | 358.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.077 | 239.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 27 | 3 | -1 | -0 | 0 |
27 | 83 | 3 | 1 | 0 | 0 |
3 | 3 | 3 | -0 | -0 | 0 |
-1 | 1 | -0 | 2 | 0 | 0 |
-0 | 0 | -0 | 0 | 2 | -1 |
0 | 0 | 0 | 0 | -1 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -4.5 | -7.8 | 11.1 | 0 | 0 |
-4.5 | 14 | -7.8 | -11.1 | 0 | 0 |
-7.8 | -7.8 | 311.6 | 0 | 0 | 0 |
11.1 | -11.1 | 0 | 470.9 | 0 | 0 |
0 | 0 | 0 | 0 | 470.9 | 22.2 |
0 | 0 | 0 | 0 | 22.2 | 37.1 |
Shear Modulus GV15 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy24.36 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdInGaS4 (mp-630773) | 0.4092 | 0.084 | 4 |
Li2Fe3O3F5 (mp-849525) | 0.5518 | 0.097 | 4 |
Li7Mn10Cr6O32 (mp-769505) | 0.5808 | 0.000 | 4 |
LiMn3CrO8 (mp-773299) | 0.5336 | 0.007 | 4 |
Li3Mn5Cr3O16 (mp-775496) | 0.5082 | 0.000 | 4 |
Rh9Se20 (mp-684800) | 0.6815 | 0.009 | 2 |
Co29O40 (mp-705563) | 0.6755 | 0.120 | 2 |
Co23O32 (mp-705564) | 0.6155 | 0.068 | 2 |
Co2S3 (mp-684732) | 0.5432 | 0.028 | 2 |
Co5O8 (mp-761471) | 0.5396 | 0.059 | 2 |
Hf2N2O (mp-775787) | 0.4005 | 0.088 | 3 |
Ga2FeS4 (mp-20793) | 0.3623 | 0.096 | 3 |
Mg(AlS2)2 (mp-16755) | 0.3781 | 0.029 | 3 |
Ga2Fe2S5 (mp-608823) | 0.1704 | 0.184 | 3 |
Mg(AlSe2)2 (mp-9479) | 0.3764 | 0.003 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al Se |
Final Energy/Atom-4.1475 eV |
Corrected Energy-37.3278 eV
-37.3278 eV = -37.3278 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)