Final Magnetic Moment0.001 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-0.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density5.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgI + BiI3 |
Band Gap0.991 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 113.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 137.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 113.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 137.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 161.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 137.9 |
BN (mp-984) | <1 1 1> | <0 1 1> | 137.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 235.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 157.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 139.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 314.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 226.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 179.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 114.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 314.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 314.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 314.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 314.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 157.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 78.6 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 137.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 161.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 157.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 314.4 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 226.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 314.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 157.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 78.6 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 137.9 |
C (mp-48) | <1 1 1> | <0 1 1> | 137.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 157.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 157.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 114.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 235.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 157.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 114.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 161.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 314.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 235.8 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 235.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 78.6 |
GaSb (mp-1156) | <1 1 1> | <0 1 1> | 137.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 157.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 314.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | 4 | 4 | 0 | 0 | 0 |
4 | 8 | 6 | 0 | 0 | 0 |
4 | 6 | 19 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
52.6 | -20.0 | -5.1 | -0.0 | 0.0 | 0.0 |
-20.0 | 164.2 | -46.0 | 0.0 | -0.0 | 0.0 |
-5.1 | -46.0 | 67.9 | 0.0 | -0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 253.4 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | -0.0 | -1285.4 | 0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 0.0 | 229.5 |
Shear Modulus GV4 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR-15 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH-6 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy-6.06 |
Poisson's Ratio1.00 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.3144 | 0.001 | 3 |
CaPbI4 (mp-754540) | 0.3191 | 0.001 | 3 |
HfTeSe4 (mp-989651) | 0.3100 | 0.018 | 3 |
CaPbI4 (mp-753670) | 0.2463 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.3447 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.5495 | 0.058 | 4 |
SrLa6OsI12 (mp-567419) | 0.4521 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.4116 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.5705 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.5750 | 0.025 | 4 |
CrSe2 (mvc-13180) | 0.3162 | 0.027 | 2 |
FeS2 (mvc-13558) | 0.2785 | 0.251 | 2 |
MnBr2 (mp-571084) | 0.3158 | 0.007 | 2 |
CrS2 (mvc-15) | 0.1958 | 0.029 | 2 |
CoCl2 (mp-696114) | 0.2998 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Bi I |
Final Energy/Atom-2.5108 eV |
Corrected Energy-30.1293 eV
-30.1293 eV = -30.1293 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)