Final Magnetic Moment0.002 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-0.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density7.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYCd3 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 208.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.001 | 73.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.001 | 90.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.003 | 260.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.005 | 260.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.006 | 73.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.007 | 90.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.007 | 208.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.009 | 52.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.013 | 208.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.014 | 52.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.015 | 294.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.015 | 260.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.016 | 73.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.017 | 260.0 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.017 | 90.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.017 | 220.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.018 | 270.2 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.023 | 294.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.024 | 270.2 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.029 | 220.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.034 | 220.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.036 | 270.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.045 | 220.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.046 | 220.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.052 | 220.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.054 | 270.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.055 | 220.7 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.068 | 312.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.069 | 220.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.072 | 270.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.072 | 260.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.081 | 312.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.083 | 220.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.085 | 220.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.087 | 260.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.098 | 208.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.099 | 294.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.111 | 90.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.112 | 312.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.112 | 220.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.112 | 312.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.113 | 270.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.115 | 260.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.120 | 270.2 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.121 | 220.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.122 | 260.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.122 | 208.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.124 | 260.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.126 | 52.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 51 | 51 | 0 | 0 | 0 |
51 | 64 | 51 | 0 | 0 | 0 |
51 | 51 | 64 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
55.2 | -24.6 | -24.6 | 0 | 0 | 0 |
-24.6 | 55.2 | -24.6 | 0 | 0 | 0 |
-24.6 | -24.6 | 55.2 | 0 | 0 | 0 |
0 | 0 | 0 | 26.8 | 0 | 0 |
0 | 0 | 0 | 0 | 26.8 | 0 |
0 | 0 | 0 | 0 | 0 | 26.8 |
Shear Modulus GV25 GPa |
Bulk Modulus KV55 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR55 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH55 GPa |
Elastic Anisotropy4.94 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UNi2Sn (mp-672374) | 0.0000 | 0.033 | 3 |
Li2BiAu (mp-567076) | 0.0000 | 0.019 | 3 |
TmInAg2 (mp-569440) | 0.0000 | 0.000 | 3 |
NdInAu2 (mp-568139) | 0.0000 | 0.000 | 3 |
GaFe2Co (mp-636212) | 0.0000 | 0.139 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
Cs3Bi (mp-635413) | 0.0000 | 0.000 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Br3N (mp-36891) | 0.0000 | 1.872 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cd |
Final Energy/Atom-2.5815 eV |
Corrected Energy-10.3260 eV
-10.3260 eV = -10.3260 eV (uncorrected energy)
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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)