Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.263 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. |
Density7.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeTe2 + 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.000 | 66.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.002 | 108.3 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.002 | 224.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.002 | 66.0 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.002 | 211.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.008 | 280.9 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.008 | 230.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.008 | 178.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.008 | 115.3 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.009 | 325.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.009 | 192.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.009 | 105.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.011 | 332.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.012 | 171.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.014 | 108.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.015 | 201.2 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 0.015 | 72.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.015 | 86.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.017 | 171.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.018 | 86.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.019 | 66.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.019 | 230.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.020 | 332.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.020 | 118.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.020 | 192.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.022 | 127.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.023 | 118.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.025 | 230.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.028 | 230.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.030 | 172.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.033 | 51.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.033 | 51.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.034 | 258.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.035 | 316.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.035 | 13.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.037 | 204.3 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.037 | 230.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.038 | 198.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.039 | 51.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.040 | 86.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.040 | 229.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.041 | 105.6 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.042 | 86.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.044 | 230.0 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 0.044 | 230.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.044 | 72.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.044 | 115.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.044 | 36.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.045 | 230.7 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.046 | 288.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 51 | 11 | 0 | 0 | 0 |
51 | 70 | 11 | 0 | 0 | 0 |
11 | 11 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32 | -20.8 | -15.2 | 0 | 0 | 0 |
-20.8 | 32 | -15.2 | 0 | 0 | 0 |
-15.2 | -15.2 | 162 | 0 | 0 | 0 |
0 | 0 | 0 | 106.3 | 0 | 0 |
0 | 0 | 0 | 0 | 106.3 | 0 |
0 | 0 | 0 | 0 | 0 | 26.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy7.96 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSiTe (mp-13963) | 0.3597 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.5073 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.6832 | 0.108 | 4 |
CeCdAsO (mp-10316) | 0.7008 | 0.045 | 4 |
SmMnSbO (mp-510488) | 0.6667 | 0.090 | 4 |
NdMnSbO (mp-18755) | 0.6976 | 0.068 | 4 |
VSe (mp-604914) | 0.1536 | 0.122 | 2 |
MnSe (mp-604910) | 0.4602 | 0.109 | 2 |
FeSe (mp-1063876) | 0.3892 | 0.000 | 2 |
CrSe (mp-604915) | 0.1656 | 0.140 | 2 |
UTe3 (mp-8357) | 0.6142 | 0.042 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Te |
Final Energy/Atom-5.6791 eV |
Corrected Energy-22.7163 eV
-22.7163 eV = -22.7163 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)