Final Magnetic Moment0.040 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 / Atom0.032 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density8.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb + In |
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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 197.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.001 | 197.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.005 | 256.6 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.005 | 282.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.008 | 197.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.009 | 197.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.009 | 161.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.010 | 114.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.012 | 228.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.014 | 49.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.021 | 142.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.023 | 197.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.024 | 161.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.027 | 345.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.028 | 345.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.032 | 114.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.034 | 197.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.035 | 161.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.036 | 228.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.038 | 142.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.039 | 121.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.043 | 199.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.045 | 148.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.046 | 85.5 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.046 | 199.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.046 | 197.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.051 | 228.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.060 | 121.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.062 | 197.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.064 | 161.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.065 | 197.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.068 | 313.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.069 | 114.1 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.074 | 121.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.076 | 80.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.078 | 80.7 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.081 | 161.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.086 | 242.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.087 | 345.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.096 | 256.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.098 | 246.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.099 | 256.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.111 | 282.3 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.124 | 201.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.124 | 161.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.124 | 142.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.125 | 142.6 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.125 | 148.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.126 | 201.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.126 | 40.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
229 | 115 | 115 | 0 | 0 | 0 |
115 | 229 | 115 | 0 | 0 | 0 |
115 | 115 | 229 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6.6 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 238.1 | 0 | 0 |
0 | 0 | 0 | 0 | 238.1 | 0 |
0 | 0 | 0 | 0 | 0 | 238.1 |
Shear Modulus GV25 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH153 GPa |
Elastic Anisotropy14.03 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UH3 (mp-24659) | 0.0000 | 0.000 | 2 |
V3Sb (mp-1555) | 0.0000 | 0.000 | 2 |
V3Sn (mp-21342) | 0.0000 | 0.000 | 2 |
Cr3Ge (mp-20685) | 0.0000 | 0.000 | 2 |
Tl3Ir (mp-1080016) | 0.0000 | 0.539 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv In_d |
Final Energy/Atom-8.2316 eV |
Corrected Energy-65.8529 eV
-65.8529 eV = -65.8529 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)