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 OrderingAFM |
Formation Energy / Atom-2.071 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 Group2/m |
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.
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] |
---|---|---|---|---|
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.001 | 230.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.001 | 28.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.001 | 201.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.002 | 115.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.002 | 240.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.002 | 28.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.002 | 28.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.004 | 218.2 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.005 | 200.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.005 | 77.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.006 | 201.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.007 | 259.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.007 | 96.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.008 | 230.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.008 | 96.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.009 | 218.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.010 | 269.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.010 | 269.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.011 | 337.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.011 | 230.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.012 | 230.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.012 | 115.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.012 | 115.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.012 | 201.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.012 | 154.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.013 | 308.4 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.014 | 154.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.014 | 308.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.015 | 230.7 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.019 | 133.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.023 | 86.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.023 | 115.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.023 | 269.9 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.023 | 133.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.025 | 269.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.025 | 259.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.026 | 115.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.028 | 259.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.029 | 218.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.029 | 230.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.030 | 231.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.031 | 144.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.031 | 269.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.032 | 267.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.033 | 115.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.034 | 86.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 1> | 0.036 | 218.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.038 | 267.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.039 | 291.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.040 | 288.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 29 | 21 | -1 | 0 | 0 |
29 | 65 | 21 | 1 | 0 | 0 |
21 | 21 | 15 | 0 | 0 | 0 |
-1 | 1 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | -1 |
0 | 0 | 0 | 0 | -1 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.7 | 0.2 | -40.3 | 2.8 | 0 | 0 |
0.2 | 28.7 | -40.3 | -2.8 | 0 | 0 |
-40.3 | -40.3 | 177.5 | 0 | 0 | 0 |
2.8 | -2.8 | 0 | 119.8 | 0 | 0 |
0 | 0 | 0 | 0 | 119.8 | 5.6 |
0 | 0 | 0 | 0 | 5.6 | 56.8 |
Shear Modulus GV12 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy4.79 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn(ReO4)2 (mp-627380) | 0.0993 | 0.000 | 3 |
Mn(ReO4)2 (mp-31907) | 0.1436 | 0.001 | 3 |
Re2NiO8 (mp-32311) | 0.1131 | 0.000 | 3 |
Zr(MoO4)2 (mp-510456) | 0.0822 | 0.000 | 3 |
Zn(ReO4)2 (mp-10326) | 0.0875 | 0.000 | 3 |
ZrP2(HO3)2 (mp-24030) | 0.3683 | 0.000 | 4 |
ZnB2(CN)8 (mp-569303) | 0.5750 | 0.434 | 4 |
ZrP2(HO3)2 (mp-643013) | 0.4647 | 0.003 | 4 |
HgB2(CN)8 (mp-567699) | 0.5778 | 0.511 | 4 |
KV2SbO8 (mp-19496) | 0.5773 | 0.000 | 4 |
Cr3O8 (mp-557959) | 0.5221 | 0.048 | 2 |
FeH4S2NO8 (mp-703668) | 0.6299 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Re_pv O |
Final Energy/Atom-7.8972 eV |
Corrected Energy-188.0056 eV
Uncorrected energy = -173.7376 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -188.0056 eV
|
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)