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-0.588 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.682 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] |
---|---|---|---|---|
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.000 | 224.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.000 | 51.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.001 | 120.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.001 | 224.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.001 | 51.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.016 | 17.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.017 | 69.0 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.019 | 307.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.019 | 236.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.020 | 69.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.021 | 120.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.036 | 184.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.037 | 272.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.038 | 69.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.043 | 204.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.043 | 120.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.043 | 267.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.044 | 236.0 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.045 | 295.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.045 | 295.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.045 | 118.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.046 | 184.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.051 | 272.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.053 | 267.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.054 | 258.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.058 | 184.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.059 | 295.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.061 | 272.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.079 | 295.0 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.079 | 267.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.080 | 272.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.082 | 236.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.084 | 295.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.085 | 327.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.086 | 272.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.088 | 306.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.090 | 272.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.099 | 272.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.100 | 258.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.103 | 272.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.103 | 224.1 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.108 | 267.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.110 | 272.5 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 1> | 0.111 | 152.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.111 | 69.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.111 | 272.5 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.112 | 295.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.113 | 204.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.119 | 272.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.120 | 51.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 27 | 29 | -4 | 0 | 0 |
27 | 99 | 29 | 4 | 0 | 0 |
29 | 29 | 90 | 0 | 0 | 0 |
-4 | 4 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | -4 |
0 | 0 | 0 | 0 | -4 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -2.5 | -3 | 2.1 | 0 | 0 |
-2.5 | 11.8 | -3 | -2.1 | 0 | 0 |
-3 | -3 | 13.1 | 0 | 0 | 0 |
2.1 | -2.1 | 0 | 34.1 | 0 | 0 |
0 | 0 | 0 | 0 | 34.1 | 4.2 |
0 | 0 | 0 | 0 | 4.2 | 28.6 |
Shear Modulus GV33 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.60 | 0.00 | 0.00 |
0.00 | 13.60 | 0.00 |
0.00 | 0.00 | 11.63 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.23 | 0.00 | 0.00 |
0.00 | 22.23 | 0.00 |
0.00 | 0.00 | 28.71 |
Polycrystalline dielectric constant
εpoly∞
12.95
|
Polycrystalline dielectric constant
εpoly
24.39
|
Refractive Index n3.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(AlSi)2 (mp-7704) | 0.0671 | 0.000 | 3 |
Ba(CdAs)2 (mp-8281) | 0.0660 | 0.000 | 3 |
Eu(AlSi)2 (mp-20595) | 0.0778 | 0.000 | 3 |
Eu(AlGe)2 (mp-20151) | 0.0610 | 0.000 | 3 |
Eu(AlGe)2 (mp-990876) | 0.0588 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7183 | 0.071 | 4 |
Li6Mn(FeO3)2 (mp-764386) | 0.3495 | 0.040 | 4 |
Li8VO5F (mp-765837) | 0.7349 | 0.049 | 4 |
LiCaGaN2 (mp-570948) | 0.6921 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.3200 | 0.262 | 4 |
Pu2O3 (mp-908430) | 0.3036 | 0.073 | 2 |
Bi2O3 (mp-1017552) | 0.2909 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.2816 | 0.073 | 2 |
Ce2O3 (mp-2721) | 0.2874 | 0.044 | 2 |
Ce2O3 (mp-906096) | 0.2951 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cd P |
Final Energy/Atom-3.4992 eV |
Corrected Energy-17.4959 eV
Uncorrected energy = -17.4959 eV
Corrected energy = -17.4959 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)