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-0.333 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. |
Density10.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.029 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 184.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 184.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 289.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 342.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 236.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 197.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 131.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 184.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 263.0 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 153.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 368.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 289.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 342.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 342.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 315.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 184.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 289.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 131.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 184.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 236.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 263.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 153.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 315.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 315.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 263.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 315.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 210.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 294.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 294.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 236.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 289.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 236.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 289.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 368.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 289.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 342.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 184.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 294.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 289.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 342.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 342.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 315.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 131.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 184.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 263.0 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 153.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
389 | 97 | 124 | 0 | 28 | 0 |
97 | 411 | 100 | 0 | 4 | 0 |
124 | 100 | 469 | 0 | 47 | 0 |
0 | 0 | 0 | 167 | 0 | 6 |
28 | 4 | 47 | 0 | 164 | 0 |
0 | 0 | 0 | 6 | 0 | 160 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.5 | -0.6 | 0 | -0.3 | 0 |
-0.5 | 2.7 | -0.4 | 0 | 0.1 | 0 |
-0.6 | -0.4 | 2.4 | 0 | -0.6 | 0 |
0 | 0 | 0 | 6 | 0 | -0.2 |
-0.3 | 0.1 | -0.6 | 0 | 6.3 | 0 |
0 | 0 | 0 | -0.2 | 0 | 6.2 |
Shear Modulus GV161 GPa |
Bulk Modulus KV212 GPa |
Shear Modulus GR159 GPa |
Bulk Modulus KR207 GPa |
Shear Modulus GVRH160 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5SbS (mp-767407) | 0.6828 | 0.094 | 3 |
Ta2Te5Pd3 (mp-28934) | 0.7456 | 0.000 | 3 |
Cs5(KPb6)3 (mp-581775) | 0.7416 | 0.006 | 3 |
Ba6Pr3I19 (mp-570423) | 0.6328 | 0.000 | 3 |
MgSi2 (mp-1073465) | 0.5940 | 0.255 | 2 |
GaAu2 (mp-30380) | 0.6588 | 0.018 | 2 |
ThTl (mp-542382) | 0.6426 | 0.000 | 2 |
HfGa (mp-510188) | 0.5804 | 0.000 | 2 |
Mg9Si5 (mp-1074069) | 0.5955 | 0.205 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Si |
Final Energy/Atom-8.3100 eV |
Corrected Energy-182.8190 eV
-182.8190 eV = -182.8190 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)