Final Magnetic Moment0.073 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 / Atom0.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.425 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. |
Density8.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Sn2 + Fe |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.009 | 94.6 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.012 | 244.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.014 | 244.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.027 | 244.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.029 | 286.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.031 | 309.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.032 | 103.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.032 | 77.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.032 | 94.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.034 | 139.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.039 | 180.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.042 | 70.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.047 | 204.8 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.049 | 145.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.051 | 180.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.052 | 180.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 0.079 | 193.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.086 | 145.2 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.095 | 244.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.096 | 327.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.096 | 189.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.098 | 309.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.103 | 283.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.106 | 286.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.110 | 25.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.110 | 180.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.110 | 47.3 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.113 | 327.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.113 | 189.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.118 | 118.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.120 | 94.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.126 | 118.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.127 | 77.3 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.133 | 145.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.141 | 286.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.150 | 77.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.153 | 307.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.154 | 174.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.158 | 236.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.158 | 25.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.166 | 94.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.175 | 314.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.177 | 212.8 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.186 | 204.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.193 | 180.5 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.194 | 165.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.195 | 122.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.195 | 286.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.200 | 314.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.201 | 260.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
182 | 93 | 92 | 0 | 0 | 0 |
93 | 182 | 92 | 0 | 0 | 0 |
92 | 92 | 258 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -3.2 | -1.7 | 0 | 0 | 0 |
-3.2 | 8 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17.9 | 0 |
0 | 0 | 0 | 0 | 0 | 22.6 |
Shear Modulus GV54 GPa |
Bulk Modulus KV131 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V3Cd (mp-983607) | 0.0361 | 0.327 | 2 |
Li3Er (mp-977195) | 0.1004 | 0.212 | 2 |
Li3Dy (mp-977188) | 0.0272 | 0.213 | 2 |
V3Sn (mp-22211) | 0.0888 | 0.040 | 2 |
Fe3Sn (mp-20883) | 0.0611 | 0.425 | 2 |
Tl (mp-972351) | 0.6605 | 0.000 | 1 |
Mn (mp-542909) | 0.6662 | 0.055 | 1 |
Hg (mp-569360) | 0.6768 | 0.001 | 1 |
W (mp-1065340) | 0.6001 | 0.491 | 1 |
Cs (mp-1012110) | 0.6331 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Sn_d |
Final Energy/Atom-6.9307 eV |
Corrected Energy-55.4452 eV
-55.4452 eV = -55.4452 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)