Final Magnetic Moment0.071 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-0.384 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSi2 |
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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.000 | 65.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.001 | 212.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.008 | 124.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.010 | 65.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.017 | 137.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.021 | 141.5 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.024 | 137.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.024 | 73.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.030 | 104.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.031 | 264.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.032 | 177.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.035 | 63.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.043 | 55.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.048 | 65.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.050 | 65.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.051 | 157.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.052 | 157.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.075 | 83.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 0.075 | 94.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.076 | 47.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.077 | 65.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.083 | 166.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.084 | 36.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.093 | 14.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.093 | 177.0 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.096 | 47.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.099 | 292.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 0.108 | 167.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.112 | 194.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.113 | 58.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.114 | 146.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.117 | 65.9 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.118 | 267.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.121 | 58.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.130 | 167.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.130 | 125.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.136 | 270.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.136 | 65.9 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.137 | 125.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.141 | 166.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.144 | 137.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.151 | 47.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.152 | 65.9 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.154 | 137.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.167 | 109.8 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.170 | 55.6 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.176 | 335.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.190 | 58.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.191 | 31.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.195 | 139.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
333 | 76 | 99 | 0 | 0 | 0 |
76 | 333 | 99 | 0 | 0 | 0 |
99 | 99 | 452 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 118 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 3.3 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.5 |
Shear Modulus GV125 GPa |
Bulk Modulus KV185 GPa |
Shear Modulus GR123 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH124 GPa |
Bulk Modulus KVRH183 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCoSb (mp-1018803) | 0.5958 | 0.046 | 3 |
Si2Ru (mp-7754) | 0.1658 | 0.127 | 2 |
Explore more synthesis descriptions for materials of composition FeSi2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si |
Final Energy/Atom-6.8245 eV |
Corrected Energy-20.4736 eV
-20.4736 eV = -20.4736 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)