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-2.414 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. |
Density4.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.944 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 205.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.003 | 185.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.003 | 107.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.004 | 88.0 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.004 | 107.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.005 | 322.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.005 | 88.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.008 | 88.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.009 | 88.0 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.009 | 274.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.009 | 107.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.011 | 185.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.012 | 309.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.012 | 185.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.013 | 117.3 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.013 | 62.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.015 | 88.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.017 | 322.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.017 | 62.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.017 | 205.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.017 | 205.3 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.019 | 274.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.019 | 205.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.019 | 178.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.020 | 205.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.021 | 286.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.023 | 309.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.023 | 205.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.024 | 71.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.027 | 286.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.027 | 107.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.030 | 88.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.031 | 309.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.031 | 71.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.033 | 234.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.033 | 250.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.034 | 250.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.035 | 286.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.035 | 107.3 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.036 | 309.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.036 | 231.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.036 | 138.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.037 | 35.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.037 | 309.8 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.039 | 185.9 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.040 | 143.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.042 | 277.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.042 | 322.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.043 | 62.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.044 | 247.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 22 | 9 | 3 | 0 | 0 |
22 | 69 | 9 | -3 | 0 | 0 |
9 | 9 | 10 | 0 | 0 | 0 |
3 | -3 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 3 |
0 | 0 | 0 | 0 | 3 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.6 | -4.4 | -11.3 | -6.5 | 0 | 0 |
-4.4 | 17.6 | -11.3 | 6.5 | 0 | 0 |
-11.3 | -11.3 | 118.2 | 0 | 0 | 0 |
-6.5 | 6.5 | 0 | 117 | 0 | 0 |
0 | 0 | 0 | 0 | 117 | -13 |
0 | 0 | 0 | 0 | -13 | 43.9 |
Shear Modulus GV15 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy4.52 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(ReO4)2 (mp-754760) | 0.3601 | 0.000 | 3 |
Ti(SO4)2 (mp-772410) | 0.3533 | 0.005 | 3 |
Zr(MoO4)2 (mp-704604) | 0.2950 | 0.009 | 3 |
Er(ReO4)2 (mp-755194) | 0.1308 | 0.017 | 3 |
Pr(ReO4)2 (mp-754632) | 0.2861 | 0.000 | 3 |
K7Ta(SO4)6 (mp-17455) | 0.5513 | 0.000 | 4 |
ZrP2(HO3)2 (mp-24030) | 0.4252 | 0.000 | 4 |
ZrP2(HO3)2 (mp-643013) | 0.3462 | 0.003 | 4 |
KV2SbO8 (mp-19496) | 0.5109 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.5768 | 0.047 | 2 |
V5O12 (mp-776915) | 0.7335 | 0.043 | 2 |
Cr3O8 (mp-557959) | 0.4197 | 0.045 | 2 |
CaC2S2(OF)6 (mp-39536) | 0.6810 | 0.173 | 5 |
Zr2P3H4NO12 (mp-39770) | 0.6155 | 0.000 | 5 |
FeH4S2NO8 (mp-703668) | 0.4717 | 0.000 | 5 |
TiMn3Te2(PO4)6 (mp-765557) | 0.7022 | 0.085 | 5 |
Mn3VSb2(PO4)6 (mp-764734) | 0.6831 | 0.083 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.7372 | 0.009 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Re_pv O |
Final Energy/Atom-7.8962 eV |
Corrected Energy-92.4764 eV
-92.4764 eV = -86.8581 eV (uncorrected energy) - 5.6183 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)