material

NbSe2

ID:

mp-7597

DOI:

10.17188/1291472

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.

Tags: Niobium(IV) selenide

Material Details

Final Magnetic Moment
0.764 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
-0.838 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
5.66 g/cm3

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

Decomposes To
NbSe2
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
R3m [160]
Hall
R 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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 218.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 200.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.003 218.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.003 137.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.003 291.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.005 218.9
BN (mp-984) <1 0 1> <0 0 1> 0.006 221.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.008 168.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.009 218.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.009 253.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.013 126.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.013 200.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.013 218.9
CdS (mp-672) <0 0 1> <0 0 1> 0.016 137.2
MgO (mp-1265) <1 0 0> <1 1 1> 0.020 126.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.023 218.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.023 137.2
Ni (mp-23) <1 0 0> <1 0 0> 0.025 73.0
TiO2 (mp-390) <1 1 1> <1 0 1> 0.025 221.2
C (mp-66) <1 1 1> <0 0 1> 0.032 200.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.033 126.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.037 126.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.039 295.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.040 200.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.042 200.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.045 337.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.047 218.9
PbS (mp-21276) <1 0 0> <1 1 0> 0.051 252.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.053 252.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.053 200.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.055 31.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.058 211.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.059 252.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.063 348.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.067 200.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.071 221.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.072 73.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.077 348.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.078 263.9
CdS (mp-672) <1 0 1> <0 0 1> 0.089 327.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.095 158.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.104 218.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.110 327.3
Al (mp-134) <1 1 1> <0 0 1> 0.126 200.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.134 168.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.149 211.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.155 242.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.161 327.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.168 348.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 44 1 1 0 0
44 125 1 -1 -0 0
1 1 6 0 -0 0
1 -1 0 2 0 -0
0 -0 -0 0 2 1
0 0 0 -0 1 40
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.3 -1.5 -3.9 0 0
-3.3 9.2 -1.5 3.9 0 0
-1.5 -1.5 178.5 0 0 0
-3.9 3.9 0 546.5 0 0
0 0 0 0 546.5 -7.8
0 0 0 0 -7.8 24.9
Shear Modulus GV
23 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
32.70
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Se Nb_pv
Final Energy/Atom
-6.5362 eV
Corrected Energy
-19.6087 eV
-19.6087 eV = -19.6087 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18131

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)