material

Nb3TeCl7

ID:

mp-28938

DOI:

10.17188/1203005

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Triniobium telluride heptachloride

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.573 eV

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

Energy Above Hull / Atom
0.000 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
0.700 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 295.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.001 289.0
BN (mp-984) <0 0 1> <0 0 1> 0.002 169.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.005 192.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 169.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 295.8
Cu (mp-30) <1 1 1> <0 0 1> 0.008 295.8
Al (mp-134) <1 1 0> <1 0 1> 0.009 210.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 192.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.011 126.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.012 210.4
Ni (mp-23) <1 1 0> <1 0 1> 0.014 105.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.015 192.7
GaN (mp-804) <0 0 1> <0 0 1> 0.019 169.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.020 192.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.021 192.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.023 289.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.024 289.0
Ni (mp-23) <1 0 0> <0 0 1> 0.025 295.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 289.0
Te2W (mp-22693) <0 1 0> <1 0 1> 0.030 105.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 295.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.032 192.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.033 169.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.033 169.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.035 338.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.036 295.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.038 295.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.040 126.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.050 295.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.059 338.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.064 192.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.066 338.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.071 192.7
Mg (mp-153) <0 0 1> <0 0 1> 0.071 169.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.074 169.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.074 126.8
LiF (mp-1138) <1 1 0> <1 0 1> 0.096 210.4
Al (mp-134) <1 0 0> <0 0 1> 0.096 338.1
CdS (mp-672) <0 0 1> <0 0 1> 0.100 295.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.107 169.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.116 126.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.117 126.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.133 295.8
Ge (mp-32) <1 1 1> <0 0 1> 0.173 169.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.189 169.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.205 166.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.210 295.8
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.210 338.1
Mg (mp-153) <1 1 1> <0 0 1> 0.220 295.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 21 1 0 0 0
21 76 1 -0 -0 0
1 1 4 0 0 0
0 -0 0 0 0 -0
0 -0 0 0 0 0
0 0 0 -0 0 28
Compliance Tensor Sij (10-12Pa-1)
14.2 -3.8 -3.4 -8.2 0 0
-3.8 14.2 -3.4 8.2 0 0
-3.4 -3.4 285.3 0 0 0
-8.2 8.2 0 2533.4 0 0
0 0 0 0 2533.4 -16.4
0 0 0 0 -16.4 36.1
Shear Modulus GV
15 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
81.21
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb3Br8 (mp-27771) 0.3026 0.000 2
Nb3I8 (mp-27772) 0.3971 0.000 2
Nb3Cl8 (mp-29950) 0.3201 0.000 2
Th7Fe3 (mp-18014) 0.7315 0.000 2
Ta3SBr7 (mp-31015) 0.4546 0.005 3
Nb3SBr7 (mp-29057) 0.4053 0.000 3
Nb3TeI7 (mp-29689) 0.3744 0.000 3
Ta3TeI7 (mp-29117) 0.4319 0.006 3
Nb3TeI7 (mp-567713) 0.3911 0.002 3
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: Cl Nb_pv Te
Final Energy/Atom
-5.4151 eV
Corrected Energy
-119.1326 eV
-119.1326 eV = -119.1326 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 79213
Submitted by
User remarks:
  • High pressure experimental phase
  • Triniobium telluride heptachloride

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)