Final Magnetic Moment0.004 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-0.391 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. |
Density3.62 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 Group3m |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.000 | 199.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.000 | 199.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.001 | 15.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.001 | 199.0 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.002 | 107.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.003 | 199.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.007 | 61.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.007 | 61.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.016 | 107.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.018 | 107.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.022 | 15.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.022 | 107.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.034 | 199.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.034 | 61.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.034 | 229.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.035 | 61.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.035 | 101.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.041 | 203.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.043 | 301.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 0.046 | 236.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.046 | 338.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.048 | 321.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.049 | 229.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.053 | 229.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.054 | 199.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.054 | 45.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.055 | 271.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.057 | 229.6 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.060 | 290.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.062 | 199.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.062 | 52.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.063 | 52.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.068 | 209.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.069 | 150.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.072 | 181.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.072 | 181.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.075 | 209.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.076 | 229.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.085 | 199.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.086 | 203.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.087 | 261.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.089 | 229.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.093 | 261.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.097 | 199.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.100 | 209.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.104 | 290.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.104 | 261.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.114 | 261.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.117 | 261.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.119 | 261.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 38 | 26 | -7 | 0 | 0 |
38 | 125 | 26 | 7 | 0 | 0 |
26 | 26 | 95 | 0 | 0 | 0 |
-7 | 7 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | -7 |
0 | 0 | 0 | 0 | -7 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -2.6 | -1.8 | 2.2 | 0 | 0 |
-2.6 | 9.2 | -1.8 | -2.2 | 0 | 0 |
-1.8 | -1.8 | 11.5 | 0 | 0 | 0 |
2.2 | -2.2 | 0 | 29.5 | 0 | 0 |
0 | 0 | 0 | 0 | 29.5 | 4.5 |
0 | 0 | 0 | 0 | 4.5 | 23.6 |
Shear Modulus GV40 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(MgSb)2 (mp-9566) | 0.1239 | 0.000 | 3 |
Ca(AlSi)2 (mp-7704) | 0.1015 | 0.000 | 3 |
Yb(AlGe)2 (mp-4041) | 0.0819 | 0.000 | 3 |
Ca(ZnAs)2 (mp-9571) | 0.0918 | 0.000 | 3 |
Yb(AlSi)2 (mp-10405) | 0.1001 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7452 | 0.071 | 4 |
Li6Mn(FeO3)2 (mp-764386) | 0.2752 | 0.040 | 4 |
Li8VO5F (mp-765837) | 0.7500 | 0.049 | 4 |
LiFeCuS2 (mp-755288) | 0.2536 | 0.124 | 4 |
Pu2O3 (mp-908430) | 0.3347 | 0.073 | 2 |
Mg3As2 (mp-7891) | 0.3241 | 0.018 | 2 |
Bi2O3 (mp-1017552) | 0.2999 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.2917 | 0.073 | 2 |
Ce2O3 (mp-2721) | 0.3277 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Al Ge_d |
Final Energy/Atom-4.1394 eV |
Corrected Energy-20.6970 eV
-20.6970 eV = -20.6970 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)