material

Nb3TeI7

ID:

mp-567713

DOI:

10.17188/1274006


Tags: Triniobium(III) telluride heptaiodide

Material Details

Final Magnetic Moment
0.000 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
-0.539 eV

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

Energy Above Hull / Atom
0.002 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
5.73 g/cm3

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

Decomposes To
Nb3TeI7
Band Gap
0.478 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 [156]
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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 1> <0 0 1> 0.000 51.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 51.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.002 168.1
Si (mp-149) <1 1 0> <1 0 0> 0.002 168.1
SiC (mp-11714) <1 0 0> <1 1 1> 0.003 220.0
Te2W (mp-22693) <1 1 0> <1 0 0> 0.004 112.1
C (mp-66) <1 1 1> <0 0 1> 0.005 155.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.006 280.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 155.4
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.010 224.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.010 280.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.011 224.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.015 207.2
Mg (mp-153) <1 1 0> <1 1 0> 0.016 291.2
GaN (mp-804) <1 1 0> <1 1 0> 0.017 291.2
CdS (mp-672) <1 0 1> <1 0 0> 0.017 224.2
AlN (mp-661) <1 0 0> <1 0 0> 0.019 280.2
MgO (mp-1265) <1 0 0> <1 0 1> 0.022 305.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.023 51.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.024 336.2
BN (mp-984) <1 0 0> <1 0 0> 0.025 336.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.029 280.2
C (mp-66) <1 1 0> <1 1 0> 0.035 291.2
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.035 280.2
GaN (mp-804) <1 0 0> <1 0 0> 0.041 224.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.042 280.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.042 336.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.043 228.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.046 168.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.047 207.2
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.052 305.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.053 305.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.060 168.1
Mg (mp-153) <1 0 0> <1 0 0> 0.061 280.2
AlN (mp-661) <1 0 1> <1 1 0> 0.062 194.1
Au (mp-81) <1 1 0> <1 0 0> 0.062 224.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.064 224.2
BN (mp-984) <1 1 1> <1 0 1> 0.065 305.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.066 194.1
C (mp-48) <1 1 0> <1 0 0> 0.067 168.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.067 336.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.070 168.1
Ni (mp-23) <1 1 0> <1 0 1> 0.071 228.9
Ag (mp-124) <1 1 1> <0 0 1> 0.075 207.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.079 155.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.080 155.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.084 155.4
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.084 224.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.086 51.8
C (mp-48) <1 0 0> <1 0 0> 0.087 56.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 18 1 0 0 0
18 68 1 -0 -0 0
1 1 4 0 0 0
0 -0 0 2 0 -0
0 -0 0 0 2 0
0 0 0 -0 0 25
Compliance Tensor Sij (10-12Pa-1)
15.7 -4 -3.9 -2.2 0 0
-4 15.7 -3.9 2.2 0 0
-3.9 -3.9 227.9 0 0 0
-2.2 2.2 0 624.7 0 0
0 0 0 0 624.7 -4.4
0 0 0 0 -4.4 39.5
Shear Modulus GV
14 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
21.47
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.07530 -0.09925
-0.09925 0.09925 0.00000 -0.07530 0.00000 0.00000
0.03458 0.03458 -0.23432 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.23432 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Te I
Final Energy/Atom
-4.5506 eV
Corrected Energy
-50.0571 eV
-50.0571 eV = -50.0571 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86724

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)