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-0.181 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.123 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.017 | 116.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.024 | 81.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.026 | 127.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.028 | 143.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.041 | 195.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.053 | 127.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.057 | 116.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.064 | 82.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.066 | 223.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.069 | 116.3 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.070 | 195.1 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.073 | 127.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.076 | 127.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.077 | 184.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.080 | 348.4 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.084 | 310.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.090 | 183.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.090 | 77.6 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.100 | 195.1 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 0.101 | 127.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.112 | 155.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.114 | 163.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.114 | 163.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.114 | 97.5 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.116 | 163.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.116 | 195.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.117 | 143.5 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.119 | 204.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.124 | 163.9 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 0.126 | 310.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 0.134 | 286.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.142 | 219.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.145 | 197.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.145 | 170.7 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.149 | 127.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.150 | 197.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.151 | 163.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.153 | 38.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.156 | 97.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.157 | 219.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.162 | 163.9 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.170 | 219.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 1> | 0.171 | 95.6 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.173 | 243.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.178 | 32.9 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.181 | 155.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 0.189 | 95.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.202 | 98.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.205 | 230.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.212 | 122.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
172 | 38 | 66 | 0 | 0 | 0 |
38 | 216 | 29 | 0 | 0 | 0 |
66 | 29 | 195 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -0.9 | -2.2 | 0 | 0 | 0 |
-0.9 | 4.9 | -0.4 | 0 | 0 | 0 |
-2.2 | -0.4 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 18.3 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 10.4 |
Shear Modulus GV76 GPa |
Bulk Modulus KV94 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH94 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3860 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.3799 | 0.000 | 3 |
CoSbS (mp-4962) | 0.3819 | 0.010 | 3 |
SnTePd (mp-567945) | 0.3313 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.3633 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4156 | 0.078 | 4 |
Li3Fe(SbO3)4 (mp-772701) | 0.4561 | 0.055 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.4440 | 0.064 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4790 | 0.047 | 4 |
Mn2FeWO6 (mp-1078277) | 0.4596 | 0.115 | 4 |
CoTe2 (mp-1077715) | 0.0163 | 0.020 | 2 |
CoTe2 (mp-9945) | 0.1206 | 0.020 | 2 |
NiSb2 (mp-19895) | 0.2341 | 0.000 | 2 |
Te2Ru (mp-267) | 0.2275 | 0.000 | 2 |
FeSe2 (mp-760) | 0.2568 | 0.000 | 2 |
Li4MnCr(WO6)2 (mp-761370) | 0.6162 | 0.070 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.4594 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5001 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4572 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5969 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Te |
Final Energy/Atom-5.0995 eV |
Corrected Energy-32.2852 eV
Uncorrected energy = -30.5972 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -32.2852 eV
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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)