Final Magnetic Moment1.076 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-0.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density6.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnSe + Se |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 190.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 161.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 197.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 263.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 190.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 268.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 342.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 190.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 322.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 215.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 197.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 152.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 197.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 197.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 107.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 263.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 190.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 266.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 190.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 152.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 263.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 190.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 342.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 263.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 190.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 266.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 65.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 304.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 65.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 266.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 215.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 263.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 197.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 131.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 197.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 50 | 50 | 0 | 0 | 0 |
50 | 130 | 50 | 0 | 0 | 0 |
50 | 50 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 9.8 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 49.6 | 0 | 0 |
0 | 0 | 0 | 0 | 49.6 | 0 |
0 | 0 | 0 | 0 | 0 | 49.6 |
Shear Modulus GV28 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiTePd (mp-29011) | 0.1207 | 0.000 | 3 |
NiSbSe (mp-10847) | 0.1731 | 0.000 | 3 |
SbTePd (mp-10850) | 0.1848 | 0.000 | 3 |
BiTePt (mp-29638) | 0.1208 | 0.000 | 3 |
BiPdSe (mp-1095370) | 0.2677 | 0.000 | 3 |
Li3Ni(SbO3)4 (mp-849457) | 0.5332 | 0.065 | 4 |
Mg2VWO6 (mvc-5881) | 0.5168 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5357 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5080 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.5064 | 0.000 | 4 |
MnTe2 (mp-21893) | 0.1278 | 0.038 | 2 |
Te2Ir (mp-10844) | 0.0742 | 0.072 | 2 |
Te2Os (mp-2142) | 0.1241 | 0.000 | 2 |
Bi2Pt (mp-22864) | 0.0489 | 0.009 | 2 |
Te2Rh (mp-754) | 0.0353 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6317 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7226 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6803 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Se |
Final Energy/Atom-5.5796 eV |
Corrected Energy-66.9553 eV
-66.9553 eV = -66.9553 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)