material

NbSeI

ID:

mp-23051

DOI:

10.17188/1199196


Tags: Tetraniobium tetraselenide tetraiodide Tetrakis(niobium selenide iodide) Niobium selenide iodide

Material Details

Final Magnetic Moment
2.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.727 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
6.05 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.016 169.6
AlN (mp-661) <0 0 1> <1 1 0> -0.006 169.6
Si (mp-149) <1 0 0> <1 0 0> 0.002 119.9
Si (mp-149) <1 1 0> <1 1 0> 0.002 169.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 119.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 169.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.022 169.6
Mg (mp-153) <1 1 1> <1 0 0> 0.026 119.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.043 119.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.049 169.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.057 169.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.058 169.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.074 119.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.085 169.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.095 169.6
GaN (mp-804) <1 1 1> <1 0 0> 0.101 119.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.139 119.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.177 239.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.206 169.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.302 119.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.347 169.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.492 119.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.606 169.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.651 239.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.695 119.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.890 119.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.897 239.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 1.023 169.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 45 45 0 0 0
45 33 45 0 0 0
45 45 33 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
-54.5 31.3 31.3 0 0 0
31.3 -54.5 31.3 0 0 0
31.3 31.3 -54.5 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Shear Modulus GV
7 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
-35 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
-14 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
-5.94
Poisson's Ratio
0.70

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Se Nb_pv I
Final Energy/Atom
-5.7689 eV
Corrected Energy
-69.2269 eV
-69.2269 eV = -69.2269 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201283
  • 201533
  • 84197

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)