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-0.491 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlRh + Li |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.001 | 153.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.001 | 36.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.001 | 144.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.001 | 51.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.001 | 62.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.003 | 62.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.003 | 72.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.005 | 36.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.005 | 51.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.006 | 204.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.013 | 216.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.013 | 216.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.018 | 325.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.023 | 252.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.025 | 252.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.025 | 306.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.026 | 72.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.026 | 252.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.027 | 288.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.028 | 102.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.029 | 288.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.033 | 288.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.052 | 250.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.058 | 144.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.062 | 325.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.063 | 204.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.064 | 250.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.077 | 312.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.086 | 255.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.101 | 252.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.102 | 144.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.107 | 252.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.108 | 325.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.108 | 180.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.111 | 204.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.111 | 36.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.113 | 250.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.118 | 361.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.121 | 51.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.124 | 62.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.129 | 325.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.132 | 153.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.137 | 361.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.138 | 180.5 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.138 | 180.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.155 | 361.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.160 | 288.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.164 | 62.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.167 | 204.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.177 | 153.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 66 | 66 | 0 | 0 | 0 |
66 | 109 | 66 | 0 | 0 | 0 |
66 | 66 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.7 | -6.3 | -6.3 | 0 | 0 | 0 |
-6.3 | 16.7 | -6.3 | 0 | 0 | 0 |
-6.3 | -6.3 | 16.7 | 0 | 0 | 0 |
0 | 0 | 0 | 18.7 | 0 | 0 |
0 | 0 | 0 | 0 | 18.7 | 0 |
0 | 0 | 0 | 0 | 0 | 18.7 |
Shear Modulus GV41 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuInCu2 (mp-4972) | 0.0000 | 0.000 | 3 |
LiGa2Pt (mp-20363) | 0.0000 | 0.000 | 3 |
YbSnPd2 (mp-4053) | 0.0000 | 0.000 | 3 |
Li2CdPb (mp-11304) | 0.0000 | 0.033 | 3 |
MnInCu2 (mp-22673) | 0.0000 | 0.081 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
Na3As (mp-8860) | 0.0000 | 0.044 | 2 |
CeMg3 (mp-1798) | 0.0000 | 0.000 | 2 |
LaMg3 (mp-2306) | 0.0000 | 0.063 | 2 |
LiGa (mp-1307) | 0.0000 | 0.000 | 2 |
Li3Hg (mp-1646) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.083 | 1 |
Th (mp-11343) | 0.0000 | 0.159 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Gd (mp-11421) | 0.0000 | 0.088 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Rh_pv |
Final Energy/Atom-4.2227 eV |
Corrected Energy-16.8908 eV
-16.8908 eV = -16.8908 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)