material

NbSe2

ID:

mp-7007

DOI:

10.17188/1285577


Tags: High pressure experimental phase Niobium(IV) selenide

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
-0.835 eV

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

Energy Above Hull / Atom
0.004 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
3.21 g/cm3

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

Decomposes To
NbSe2
Band Gap
0.058 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
Fmm2 [42]
Hall
F 2 2
Point Group
mm2
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 273.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 273.3
TiO2 (mp-390) <1 1 1> <0 1 1> 0.007 265.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 168.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 168.2
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.012 257.9
GaN (mp-804) <1 0 0> <0 1 1> 0.013 265.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.015 63.1
Te2W (mp-22693) <0 0 1> <0 1 1> 0.016 88.5
Mg (mp-153) <1 0 0> <0 1 1> 0.021 265.5
Te2W (mp-22693) <0 1 1> <0 1 0> 0.022 171.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.024 210.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.030 336.4
BN (mp-984) <0 0 1> <0 0 1> 0.033 168.2
Mg (mp-153) <0 0 1> <0 0 1> 0.042 168.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.045 63.1
CdS (mp-672) <0 0 1> <0 0 1> 0.050 273.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.059 315.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.076 336.4
GaN (mp-804) <0 0 1> <0 0 1> 0.084 168.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.087 126.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.088 126.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.114 147.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.120 273.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.124 147.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.129 147.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.144 273.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.146 231.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.151 336.4
SiC (mp-11714) <1 0 1> <0 1 0> 0.161 257.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.163 147.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.168 273.3
InP (mp-20351) <1 1 0> <1 0 0> 0.169 149.0
Mg (mp-153) <1 1 0> <0 0 1> 0.175 231.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.185 147.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.187 210.3
GaSe (mp-1943) <1 0 0> <0 0 1> 0.189 273.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.191 273.3
SiC (mp-11714) <1 1 1> <0 1 1> 0.193 265.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.205 168.2
Al (mp-134) <1 1 0> <0 0 1> 0.213 210.3
BN (mp-984) <1 0 0> <0 0 1> 0.225 231.3
Al (mp-134) <1 0 0> <0 0 1> 0.229 336.4
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.247 252.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.251 315.4
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.251 210.3
CdS (mp-672) <1 1 0> <0 0 1> 0.258 252.3
Cu (mp-30) <1 0 0> <0 0 1> 0.264 252.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 -1 22 0 0 0
-1 1 2 0 0 0
22 2 66 0 0 0
0 0 0 0 0 0
0 0 0 0 23 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
18.2 24.3 -6.8 0 0 0
24.3 950.5 -30.2 0 0 0
-6.8 -30.2 18.2 0 0 0
0 0 0 4697.4 0 0
0 0 0 0 44.1 0
0 0 0 0 0 81714.4
Shear Modulus GV
12 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1049.18
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.24004 -0.01930 0.10013 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.01930
0.00000 0.00000 -0.00000 -0.00000 0.10013 -0.00000
Piezoelectric Modulus ‖eijmax
0.26080 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.72 -0.00 -0.00
-0.00 1.93 -0.00
-0.00 -0.00 6.56
Dielectric Tensor εij (total)
6.78 -0.00 -0.00
-0.00 1.94 -0.00
-0.00 -0.00 6.61
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.22
Polycrystalline dielectric constant εpoly
(total)
1.22
Refractive Index n
1.10
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mo(WS3)2 (mp-1026034) 0.1854 0.002 3
Mo2WS6 (mp-1025922) 0.1847 0.002 3
Mo2WS6 (mp-1025911) 0.1849 0.002 3
Mo(WS3)2 (mp-1025689) 0.1847 0.002 3
MoWS4 (mp-1023954) 0.1615 0.002 3
Mo2W(SeS2)2 (mp-1026023) 0.2523 0.012 4
Mo2W(SeS2)2 (mp-1025941) 0.2524 0.012 4
MoW2(SeS2)2 (mp-1025824) 0.2491 0.013 4
MoW(SeS)2 (mp-1023955) 0.2387 0.014 4
MoW(SeS)2 (mp-1023930) 0.2509 0.048 4
TaSe2 (mp-8954) 0.0030 0.004 2
TaS2 (mp-1411) 0.1281 0.002 2
WSe2 (mp-1023936) 0.1536 0.001 2
MoSe2 (mp-1023934) 0.1534 0.001 2
NbS2 (mp-2648) 0.1290 0.004 2
Te2MoWSeS (mp-1030534) 0.3852 0.080 5
Te2MoWSeS (mp-1030201) 0.3880 0.060 5
Te2MoWSeS (mp-1030176) 0.3837 0.060 5
Te2MoWSeS (mp-1028919) 0.3876 0.095 5
Te4Mo3W(SeS)2 (mp-1027133) 0.3836 0.094 5
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: Se Nb_pv
Final Energy/Atom
-6.5324 eV
Corrected Energy
-19.5971 eV
-19.5971 eV = -19.5971 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 71339
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium(IV) selenide

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)