Final Magnetic Moment2.004 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-0.210 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.249 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCo2Si + MnSi |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 198.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 281.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 369.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 196.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 255.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 344.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 245.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 120.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 321.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 147.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 344.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 321.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 160.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 120.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 245.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 120.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 196.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 255.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 141.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 240.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 340.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 196.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 227.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 227.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 120.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 160.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 160.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 281.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 344.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 85.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
268 | 151 | 151 | 0 | 0 | 0 |
151 | 268 | 151 | 0 | 0 | 0 |
151 | 151 | 268 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 90 | 0 |
0 | 0 | 0 | 0 | 0 | 90 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.3 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.2 | 0 | 0 |
0 | 0 | 0 | 0 | 11.2 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV77 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR190 GPa |
Shear Modulus GVRH75 GPa |
Bulk Modulus KVRH190 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSiNi (mp-961686) | 0.0000 | 0.591 | 3 |
TiFeTe (mp-961673) | 0.0000 | 0.000 | 3 |
VSnPt (mp-961716) | 0.0000 | 0.173 | 3 |
TaMnAs (mp-961654) | 0.0000 | 0.771 | 3 |
NbAlPt (mp-961680) | 0.0000 | 0.663 | 3 |
BaCl2 (mp-568662) | 0.0000 | 0.000 | 2 |
BiO2 (mp-32548) | 0.0000 | 0.102 | 2 |
CeH2 (mp-505569) | 0.0000 | 0.000 | 2 |
EuF2 (mp-504731) | 0.0000 | 0.000 | 2 |
Cu2S (mp-12087) | 0.0000 | 0.094 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Co Si |
Final Energy/Atom-7.4419 eV |
Corrected Energy-22.3257 eV
-22.3257 eV = -22.3257 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)