material

Nb3Te
ID:

mp-570751
DOI:

10.17188/1275887

Tags: Niobium telluride (3/1) - HP, HT

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.158 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.044 eV

The 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.

Density
9.05 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Nb3Te4 + Nb
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105244 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Mg (mp-153) <0 0 1> <1 1 1> 0.019 340.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.040 253.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.053 253.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.054 56.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.073 253.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.074 194.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.090 318.1
InP (mp-20351) <1 0 0> <1 0 0> 0.105 140.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.110 194.8
Au (mp-81) <1 0 0> <1 0 0> 0.118 140.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.127 309.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.133 194.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.134 159.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.135 225.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.139 112.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.140 194.8
AlN (mp-661) <1 0 0> <1 0 0> 0.142 253.1
Cu (mp-30) <1 1 0> <1 1 0> 0.156 318.1
Cu (mp-30) <1 0 0> <1 0 0> 0.161 225.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.164 159.1
Mg (mp-153) <1 0 0> <1 0 0> 0.174 84.4
C (mp-48) <1 0 0> <1 0 0> 0.177 253.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.223 278.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.249 253.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.253 309.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.257 253.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.260 194.8
Al (mp-134) <1 1 1> <1 1 1> 0.261 194.8
Ni (mp-23) <1 1 0> <1 1 0> 0.268 159.1
Ag (mp-124) <1 0 0> <1 0 0> 0.269 140.6
Ni (mp-23) <1 0 0> <1 0 0> 0.278 112.5
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.279 278.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.282 225.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.285 119.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.302 357.9
GaN (mp-804) <1 0 0> <1 0 0> 0.311 84.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.312 253.1
BN (mp-984) <0 0 1> <1 1 0> 0.313 198.8
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.337 243.5
TiO2 (mp-390) <1 0 0> <1 1 1> 0.345 146.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.353 309.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.374 281.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.388 112.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.401 39.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.409 196.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.413 194.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.416 159.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.418 225.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.419 278.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.422 253.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
303 99 99 0 0 0
99 303 99 0 0 0
99 99 303 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
3.9 -1 -1 0 0 0
-1 3.9 -1 0 0 0
-1 -1 3.9 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
86 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V3Ga (mp-22568) 0.0000 0.000 2
Cr3Os (mp-416) 0.0000 0.030 2
Nb3Au (mp-2752) 0.0000 0.027 2
GaMo3 (mp-2377) 0.0000 0.000 2
Ti3Au (mp-1786) 0.0000 0.000 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
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Te
Final Energy/Atom
-8.5196 eV
Corrected Energy
-69.0006 eV
Uncorrected energy = -68.1566 eV Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV Corrected energy = -69.0006 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105244
Submitted by
User remarks:
  • Niobium telluride (3/1) - HP, HT

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)