Final Magnetic Moment7.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.602 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. |
Density6.20 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.002 | 197.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.003 | 197.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.004 | 148.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.004 | 16.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.005 | 65.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.007 | 115.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.010 | 115.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.010 | 115.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.011 | 280.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.011 | 115.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.012 | 65.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.013 | 107.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.015 | 213.8 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 0.017 | 246.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.018 | 213.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.020 | 65.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.023 | 280.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.025 | 218.0 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.026 | 225.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.028 | 65.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.030 | 225.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.031 | 218.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.036 | 65.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.037 | 280.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.039 | 115.1 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.041 | 282.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.044 | 176.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.047 | 65.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.049 | 197.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.049 | 246.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.051 | 263.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.056 | 115.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.057 | 176.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.058 | 280.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.059 | 197.3 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.063 | 176.1 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.063 | 263.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.064 | 213.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.065 | 186.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.066 | 282.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.074 | 263.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.074 | 155.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.081 | 148.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.081 | 155.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.082 | 312.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.085 | 176.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.103 | 213.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.104 | 269.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.107 | 312.4 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.111 | 280.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
111 | 34 | 31 | -2 | 0 | 0 |
34 | 111 | 31 | 2 | 0 | 0 |
31 | 31 | 85 | 0 | 0 | 0 |
-2 | 2 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | -2 |
0 | 0 | 0 | 0 | -2 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.6 | -2.4 | -3 | 0.8 | 0 | 0 |
-2.4 | 10.6 | -3 | -0.8 | 0 | 0 |
-3 | -3 | 13.9 | 0 | 0 | 0 |
0.8 | -0.8 | 0 | 30.2 | 0 | 0 |
0 | 0 | 0 | 0 | 30.2 | 1.5 |
0 | 0 | 0 | 0 | 1.5 | 25.9 |
Shear Modulus GV35 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR55 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH55 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(CdAs)2 (mp-7771) | 0.0906 | 0.000 | 3 |
Mg(AlSi)2 (mp-3833) | 0.0527 | 0.056 | 3 |
Sr(CdP)2 (mp-8277) | 0.0937 | 0.000 | 3 |
Eu(CdAs)2 (mp-1070314) | 0.0723 | 0.000 | 3 |
Eu(CdSb)2 (mp-19774) | 0.0976 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.1977 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.2753 | 0.262 | 4 |
Pu2O3 (mp-908430) | 0.2388 | 0.073 | 2 |
Mg3As2 (mp-7891) | 0.1618 | 0.018 | 2 |
Pu2O3 (mp-21423) | 0.1904 | 0.073 | 2 |
Ce2O3 (mp-2721) | 0.2460 | 0.044 | 2 |
Sc2O3 (mp-13060) | 0.2173 | 0.132 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Cd P |
Final Energy/Atom-5.1883 eV |
Corrected Energy-25.9414 eV
-25.9414 eV = -25.9414 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)