Final Magnetic Moment0.000 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 / Atom-0.698 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.324 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCl3 + Fe |
Band Gap0.623 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.000 | 108.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.000 | 301.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.000 | 171.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.000 | 108.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.001 | 152.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.001 | 195.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.001 | 72.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.001 | 74.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.002 | 301.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.002 | 108.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.002 | 304.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.002 | 152.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.003 | 352.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.004 | 171.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.004 | 108.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 1> | 0.005 | 352.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.006 | 203.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.006 | 238.9 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.007 | 301.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.008 | 150.5 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.008 | 108.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.008 | 195.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.008 | 108.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.008 | 130.3 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.008 | 150.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.009 | 150.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.009 | 260.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.009 | 225.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.009 | 21.7 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.009 | 188.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.009 | 108.6 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.010 | 217.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.010 | 121.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.010 | 193.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.011 | 139.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.011 | 156.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.015 | 139.0 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.015 | 188.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.016 | 150.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.017 | 171.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.017 | 150.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.017 | 203.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.019 | 288.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.021 | 217.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.022 | 203.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.022 | 266.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.022 | 217.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.025 | 65.2 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.026 | 301.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.027 | 85.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
56 | 13 | -0 | 1 | 0 | 0 |
13 | 56 | -0 | -1 | 0 | 0 |
-0 | -0 | 0 | 0 | 0 | 0 |
1 | -1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 1 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.6 | -4.8 | 45.6 | -33.8 | 0 | 0 |
-4.8 | 19.6 | 45.6 | 33.8 | 0 | 0 |
45.6 | 45.6 | 9772 | 0 | 0 | 0 |
-33.8 | 33.8 | 0 | 2233.2 | 0 | 0 |
0 | 0 | 0 | 0 | 2233.2 | -67.6 |
0 | 0 | 0 | 0 | -67.6 | 48.6 |
Shear Modulus GV11 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy342.01 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4676.71 | 0.00 | 0.00 |
0.00 | 4676.71 | 0.00 |
0.00 | 0.00 | 16.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
22093.64 | 0.00 | 0.00 |
0.00 | 22093.64 | -0.00 |
0.00 | -0.00 | 16.61 |
Polycrystalline dielectric constant
εpoly∞
3123.24
|
Polycrystalline dielectric constant
εpoly
14734.63
|
Refractive Index n55.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1547 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2040 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.1915 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.1605 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1524 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7131 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.6867 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6520 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.7033 | 0.077 | 4 |
NaLa6OsI12 (mp-569905) | 0.5329 | 0.000 | 4 |
SnSe2 (mp-665) | 0.0712 | 0.000 | 2 |
FeBr2 (mp-22880) | 0.0166 | 0.282 | 2 |
YbI2 (mp-570418) | 0.0838 | 0.000 | 2 |
ZnI2 (mp-570964) | 0.0551 | 0.141 | 2 |
ZrS2 (mp-1186) | 0.0741 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Cl |
Final Energy/Atom-4.3572 eV |
Corrected Energy-13.0717 eV
-13.0717 eV = -13.0717 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)