Final Magnetic Moment0.945 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 / Atom0.353 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.353 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg + Pa |
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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 158.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 274.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 263.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 223.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 211.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 274.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 263.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 263.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 223.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 298.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 223.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 223.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 263.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 223.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 274.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 211.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 263.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 223.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 223.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 316.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 263.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 223.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 223.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 91.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 274.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 263.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 158.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 274.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 274.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 211.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 223.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 263.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 263.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 211.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 74.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 91.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 105.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 24 | 24 | 0 | 0 | 0 |
24 | 59 | 24 | 0 | 0 | 0 |
24 | 24 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.2 | -6.4 | -6.4 | 0 | 0 | 0 |
-6.4 | 22.2 | -6.4 | 0 | 0 | 0 |
-6.4 | -6.4 | 22.2 | 0 | 0 | 0 |
0 | 0 | 0 | 21.9 | 0 | 0 |
0 | 0 | 0 | 0 | 21.9 | 0 |
0 | 0 | 0 | 0 | 0 | 21.9 |
Shear Modulus GV34 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy1.20 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCeTl2 (mp-865089) | 0.0000 | 0.000 | 3 |
PmInNi2 (mp-862922) | 0.0000 | 0.000 | 3 |
PaGaNi2 (mp-861977) | 0.0000 | 0.004 | 3 |
MnGa2Tc (mp-865200) | 0.0000 | 0.028 | 3 |
LuUTc2 (mp-865488) | 0.0000 | 0.142 | 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 |
EuCu (mp-639675) | 0.0000 | 0.072 | 2 |
MgRe3 (mp-977283) | 0.0000 | 0.269 | 2 |
GdAu (mp-635426) | 0.0000 | 0.000 | 2 |
Li3Ca (mp-975929) | 0.0000 | 0.057 | 2 |
Pa3Tc (mp-973853) | 0.0000 | 0.124 | 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 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pa |
Final Energy/Atom-3.2263 eV |
Corrected Energy-12.9053 eV
-12.9053 eV = -12.9053 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)