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-1.181 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density5.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbInS2 |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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.
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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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.008 | 145.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.008 | 195.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.012 | 158.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.017 | 167.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.020 | 145.3 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.021 | 207.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.028 | 29.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.029 | 188.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.033 | 279.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.034 | 145.3 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.035 | 167.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.038 | 158.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.041 | 290.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.044 | 48.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.050 | 347.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.051 | 307.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.055 | 247.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.064 | 347.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.066 | 307.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.067 | 223.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.077 | 307.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.078 | 193.7 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.086 | 207.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.087 | 29.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.099 | 69.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.100 | 48.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.101 | 69.5 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.101 | 98.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.103 | 167.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.106 | 168.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.110 | 69.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.122 | 223.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.122 | 69.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.124 | 111.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.127 | 139.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.132 | 145.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.134 | 195.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.138 | 279.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.142 | 307.6 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.146 | 279.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.148 | 198.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.149 | 307.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.150 | 69.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.151 | 96.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.152 | 307.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.154 | 277.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.154 | 109.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.155 | 139.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.158 | 139.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.159 | 195.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 41 | 36 | 0 | 0 | 0 |
41 | 145 | 36 | 0 | 0 | 0 |
36 | 36 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -1.2 | -4.4 | 0 | 0 | 0 |
-1.2 | 8.4 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 22.6 | 0 | 0 | 0 |
0 | 0 | 0 | 73.7 | 0 | 0 |
0 | 0 | 0 | 0 | 73.7 | 0 |
0 | 0 | 0 | 0 | 0 | 19.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy2.54 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KNbSe2 (mp-7940) | 0.5625 | 0.029 | 3 |
KNbS2 (mp-7938) | 0.5579 | 0.009 | 3 |
LiNb2O (mp-1025455) | 0.6537 | 0.686 | 3 |
NbInSe2 (mp-1018116) | 0.1564 | 0.004 | 3 |
InMoS2 (mp-1087488) | 0.5129 | 0.091 | 3 |
SrMg (mp-1094286) | 0.4377 | 0.204 | 2 |
Re3N (mp-974435) | 0.2928 | 0.000 | 2 |
Tc3N (mp-1017987) | 0.2316 | 0.000 | 2 |
SrMg2 (mp-1094282) | 0.4543 | 0.275 | 2 |
SrMg2 (mp-1094323) | 0.5841 | 0.272 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv In_d S |
Final Energy/Atom-6.1306 eV |
Corrected Energy-25.5284 eV
Uncorrected energy = -24.5224 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -25.5284 eV
|
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)