Final Magnetic Moment2.188 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-0.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density7.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSe |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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) | <0 0 1> | <0 0 1> | 113.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 76.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 211.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 106.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 249.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 320.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 153.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 206.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 298.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 177.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 177.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 106.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 211.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 332.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 160.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 252.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 249.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 307.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 106.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 189.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 298.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 206.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 189.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 76.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 275.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.1 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 284.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 113.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 232.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 252.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 230.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 189.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 46 | 26 | -1 | 0 | 0 |
46 | 118 | 26 | 1 | 0 | 0 |
26 | 26 | 144 | 0 | 0 | 0 |
-1 | 1 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | -1 |
0 | 0 | 0 | 0 | -1 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -3.6 | -1.2 | 0.2 | 0 | 0 |
-3.6 | 10.1 | -1.2 | -0.2 | 0 | 0 |
-1.2 | -1.2 | 7.4 | 0 | 0 | 0 |
0.2 | -0.2 | 0 | 30.5 | 0 | 0 |
0 | 0 | 0 | 0 | 30.5 | 0.4 |
0 | 0 | 0 | 0 | 0.4 | 27.5 |
Shear Modulus GV39 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5591 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.5130 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.0925 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.1075 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.4877 | 0.002 | 3 |
TePt (mp-571512) | 0.0216 | 0.138 | 2 |
MnBi (mp-568382) | 0.0184 | 0.208 | 2 |
FeSe (mp-1090) | 0.0260 | 0.191 | 2 |
SbPt (mp-2845) | 0.0217 | 0.000 | 2 |
SnPt (mp-19856) | 0.0228 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Se |
Final Energy/Atom-6.0641 eV |
Corrected Energy-24.2564 eV
-24.2564 eV = -24.2564 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)