Final Magnetic Moment4.245 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-0.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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 ToFeSe + FeSe2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Apply Gaussian smoothing:
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 -1> | 0.001 | 189.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 -1> | 0.010 | 340.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.014 | 274.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 0.016 | 189.1 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 0.020 | 340.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 0.024 | 340.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.033 | 274.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 0.035 | 264.7 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 0.038 | 340.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 0.039 | 264.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.049 | 332.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.061 | 211.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.062 | 272.9 |
C (mp-48) | <0 0 1> | <1 0 -1> | 0.064 | 189.1 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.065 | 167.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.066 | 167.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.066 | 167.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.068 | 272.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.069 | 63.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.071 | 274.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 0.077 | 151.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 -1> | 0.078 | 340.3 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 0.078 | 314.9 |
GaTe (mp-542812) | <1 0 0> | <1 0 -1> | 0.080 | 226.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.082 | 293.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.082 | 265.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.084 | 63.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.085 | 209.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.087 | 167.9 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.088 | 265.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 0.090 | 264.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.095 | 274.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.096 | 272.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 0.100 | 189.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.101 | 146.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 0.101 | 189.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.102 | 167.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.104 | 109.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 0.108 | 113.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.114 | 274.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.119 | 66.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.119 | 272.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.120 | 109.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.120 | 272.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 0.124 | 113.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.125 | 209.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.134 | 272.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.134 | 274.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.136 | 66.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.139 | 295.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
140 | 77 | 58 | 0 | 5 | 0 |
77 | 141 | 49 | 0 | 9 | 0 |
58 | 49 | 154 | 0 | 12 | 0 |
0 | 0 | 0 | 53 | 0 | 3 |
5 | 9 | 12 | 0 | 69 | 0 |
0 | 0 | 0 | 3 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -5.1 | -2.5 | 0 | 0.3 | 0 |
-5.1 | 10.4 | -1.3 | 0 | -0.8 | 0 |
-2.5 | -1.3 | 7.9 | 0 | -1 | 0 |
0 | 0 | 0 | 19 | 0 | -0.8 |
0.3 | -0.8 | -1 | 0 | 14.8 | 0 |
0 | 0 | 0 | -0.8 | 0 | 16.1 |
Shear Modulus GV53 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2CrTe4 (mp-1025345) | 0.2410 | 0.049 | 3 |
Cr(FeSe2)2 (mp-568349) | 0.2127 | 0.090 | 3 |
V2CrTe4 (mp-1025278) | 0.1933 | 0.042 | 3 |
V2CoS4 (mp-1077935) | 0.2110 | 0.012 | 3 |
Fe2CoSe4 (mp-1078104) | 0.1553 | 0.069 | 3 |
Li6Mn2O5F2 (mp-767601) | 0.7372 | 0.180 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.6832 | 0.042 | 4 |
Li3TiMn3O8 (mp-765898) | 0.6027 | 0.066 | 4 |
Fe3Se4 (mp-569176) | 0.0310 | 0.079 | 2 |
V3S4 (mp-850014) | 0.3664 | 0.020 | 2 |
Ti3Se4 (mp-1077978) | 0.3481 | 0.052 | 2 |
V3Te4 (mp-1028) | 0.3457 | 0.016 | 2 |
V3Te4 (mp-991284) | 0.3547 | 0.016 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Se |
Final Energy/Atom-5.8557 eV |
Corrected Energy-40.9902 eV
-40.9902 eV = -40.9902 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)