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-0.322 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density7.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbCu3Te4 + Nb3Te4 + Cu |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <1 0 -1> | 0.002 | 160.1 |
WSe2 (mp-1821) | <1 0 1> | <1 0 -1> | 0.010 | 256.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.013 | 253.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 0.017 | 256.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.023 | 131.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.024 | 219.2 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.033 | 131.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.035 | 131.5 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.038 | 216.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.040 | 253.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.041 | 263.0 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.045 | 225.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.046 | 313.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.047 | 131.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.050 | 219.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.054 | 43.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.057 | 142.3 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 -1> | 0.061 | 224.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.065 | 253.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.067 | 306.9 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.070 | 131.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.071 | 168.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 0.073 | 142.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 0.074 | 224.2 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.079 | 330.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.084 | 131.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.090 | 275.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.091 | 140.7 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.092 | 140.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.094 | 216.6 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.096 | 309.6 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.096 | 275.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.097 | 112.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.104 | 219.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.105 | 112.6 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.107 | 219.2 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 0.108 | 128.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.115 | 208.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.117 | 208.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.120 | 131.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.121 | 52.2 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 0.122 | 192.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.123 | 131.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 -1> | 0.126 | 128.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.129 | 339.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.129 | 140.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.133 | 168.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.134 | 131.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.146 | 52.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.149 | 339.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 56 | 37 | 0 | -2 | 0 |
56 | 98 | 42 | 0 | -7 | 0 |
37 | 42 | 120 | 0 | -15 | 0 |
0 | 0 | 0 | 33 | 0 | -5 |
-2 | -7 | -15 | 0 | 37 | 0 |
0 | 0 | 0 | -5 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -5.6 | -1.6 | 0 | -1.1 | 0 |
-5.6 | 14.8 | -3.3 | 0 | 1.2 | 0 |
-1.6 | -3.3 | 10.4 | 0 | 3.5 | 0 |
0 | 0 | 0 | 30.8 | 0 | 3.2 |
-1.1 | 1.2 | 3.5 | 0 | 28.4 | 0 |
0 | 0 | 0 | 3.2 | 0 | 20 |
Shear Modulus GV38 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrCu2Te3 (mp-30019) | 0.4837 | 0.000 | 3 |
HfCu2Te3 (mp-3650) | 0.4844 | 0.000 | 3 |
SmGaCo (mp-623295) | 0.6549 | 0.136 | 3 |
KSm2Cl5 (mp-568044) | 0.7058 | 0.091 | 3 |
TiCu2Te3 (mp-541754) | 0.5180 | 0.000 | 3 |
Nb5Ge4 (mp-21681) | 0.7052 | 0.091 | 2 |
Si5Ir3 (mp-2084) | 0.6929 | 0.000 | 2 |
Si4Ir3 (mp-15656) | 0.6449 | 0.000 | 2 |
Si4Rh3 (mp-540791) | 0.6926 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Cu_pv Te |
Final Energy/Atom-5.4442 eV |
Corrected Energy-45.2420 eV
Uncorrected energy = -43.5540 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -45.2420 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)