Final Magnetic Moment4.103 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-0.241 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. |
Density8.58 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 226.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 294.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 261.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 163.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 261.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 231.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 92.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 277.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 294.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 226.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 226.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 283.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 56.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 228.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 56.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 163.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 326.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 323.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 226.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 228.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 294.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 261.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 163.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 226.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 226.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 138.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 228.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 226.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 184.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 98.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 169.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 98.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
234 | 167 | 167 | 0 | 0 | 0 |
167 | 234 | 167 | 0 | 0 | 0 |
167 | 167 | 234 | 0 | 0 | 0 |
0 | 0 | 0 | 141 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.5 | -4.4 | -4.4 | 0 | 0 | 0 |
-4.4 | 10.5 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV98 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR190 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH190 GPa |
Elastic Anisotropy2.95 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ac2SiHg (mp-983586) | 0.0000 | 0.000 | 3 |
DyYRh2 (mp-979917) | 0.0000 | 0.000 | 3 |
Zn2PtRh (mp-977427) | 0.0000 | 0.000 | 3 |
BaBe2Te (mp-631532) | 0.0000 | 1.418 | 3 |
HoErPd2 (mp-976343) | 0.0000 | 0.019 | 3 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
AcF3 (mp-977360) | 0.0000 | 0.005 | 2 |
HoMg3 (mp-866172) | 0.0000 | 0.000 | 2 |
NbNi3 (mp-999378) | 0.0000 | 0.172 | 2 |
Cr3Ni (mp-1008275) | 0.0000 | 0.247 | 2 |
CeH3 (mp-1008376) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ga_d Co |
Final Energy/Atom-6.8430 eV |
Corrected Energy-27.3722 eV
Uncorrected energy = -27.3722 eV
Corrected energy = -27.3722 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)