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-1.011 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.446 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.001 | 351.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 -1 -1> | 0.003 | 216.0 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.003 | 351.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 0> | 0.004 | 223.6 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 0.005 | 223.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.008 | 321.5 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.008 | 351.1 |
Mg (mp-153) | <1 0 0> | <1 -1 0> | 0.011 | 134.2 |
MgO (mp-1265) | <1 0 0> | <1 1 -1> | 0.012 | 306.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 -1 0> | 0.013 | 313.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.015 | 263.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 -1 0> | 0.017 | 134.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.023 | 175.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.025 | 175.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.025 | 229.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 -1> | 0.028 | 306.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.029 | 233.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.029 | 307.2 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.033 | 185.7 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.033 | 233.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 0.034 | 313.0 |
SiC (mp-11714) | <1 0 0> | <1 -1 0> | 0.035 | 223.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 0.037 | 248.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.039 | 263.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 -1> | 0.039 | 260.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.044 | 321.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.044 | 229.7 |
C (mp-48) | <1 0 1> | <1 -1 -1> | 0.046 | 162.0 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 0.048 | 229.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.049 | 175.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.050 | 183.7 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 0.050 | 347.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 0.051 | 149.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.054 | 175.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.055 | 307.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.055 | 219.4 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 0.057 | 208.3 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.064 | 351.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 -1 -1> | 0.065 | 216.0 |
C (mp-48) | <1 0 0> | <1 -1 0> | 0.069 | 134.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.069 | 321.5 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 0.073 | 313.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.074 | 351.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.074 | 137.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 0.076 | 248.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 0.076 | 347.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.077 | 266.6 |
Si (mp-149) | <1 1 1> | <1 -1 0> | 0.077 | 313.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.079 | 199.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.080 | 189.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 5 | 2 | 0 | -0 | 1 |
5 | 191 | 39 | -2 | -1 | 32 |
2 | 39 | 200 | -2 | 0 | 6 |
0 | -2 | -2 | 71 | 12 | -0 |
-0 | -1 | 0 | 12 | 3 | -0 |
1 | 32 | 6 | -0 | -0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
663.4 | 31.6 | -3.4 | -43 | 244 | -290.7 |
31.6 | 43.3 | -1.7 | -4.8 | 29.9 | -232.7 |
-3.4 | -1.7 | 5.2 | 1.1 | -5.4 | 4.5 |
-43 | -4.8 | 1.1 | 52.7 | -228.6 | 33.3 |
244 | 29.9 | -5.4 | -228.6 | 1358.1 | -200.9 |
-290.7 | -232.7 | 4.5 | 33.3 | -200.9 | 1444.6 |
Shear Modulus GV39 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy182.51 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3IrS8 (mp-675367) | 0.5120 | 0.026 | 3 |
Nb3IrSe8 (mp-675066) | 0.4053 | 0.011 | 3 |
TbGaI (mp-1025099) | 0.6341 | 0.000 | 3 |
Li3BiS3 (mp-774336) | 0.6618 | 0.104 | 3 |
YGaI (mp-571210) | 0.5937 | 0.000 | 3 |
MoS2 (mvc-11780) | 0.5478 | 0.268 | 2 |
TcS2 (mp-9481) | 0.1337 | 0.000 | 2 |
Pu5Ir4 (mp-21674) | 0.5947 | 0.763 | 2 |
InCl (mp-23276) | 0.6211 | 0.000 | 2 |
ReSe2 (mp-541582) | 0.1948 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv S |
Final Energy/Atom-7.4744 eV |
Corrected Energy-95.0010 eV
-95.0010 eV = -89.6933 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
|
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)