material

NaVSe2

ID:

mp-3567

DOI:

10.17188/1207027


Tags: Sodium vanadium(III) selenide - LT Sodium vanadium(III) selenide

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
-0.860 eV

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

Energy Above Hull / Atom
0.003 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
4.53 g/cm3

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

Decomposes To
Na3(VSe2)5 + V3Se4 + Na2Se
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 [166]
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%)

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 198.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 198.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.007 259.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.008 371.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.010 259.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.011 198.0
C (mp-48) <0 0 1> <0 0 1> 0.014 37.1
Al (mp-134) <1 0 0> <0 0 1> 0.015 259.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.020 272.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.022 86.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.024 235.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.026 185.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.028 185.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 37.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.034 99.0
Al (mp-134) <1 1 0> <0 0 1> 0.034 185.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.034 247.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.035 86.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.037 309.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.038 185.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.039 185.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.040 185.6
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.043 185.6
AlN (mp-661) <0 0 1> <0 0 1> 0.043 111.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.046 235.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.051 259.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.052 136.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.052 334.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.054 346.5
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.057 315.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.057 235.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.058 185.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.059 235.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.060 272.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.061 309.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.063 198.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.069 185.6
Ge (mp-32) <1 1 0> <0 0 1> 0.073 185.6
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.076 210.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.080 259.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.080 309.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.080 371.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.084 198.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.084 99.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.085 185.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.086 309.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.095 259.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.095 259.9
Ni (mp-23) <1 1 1> <0 0 1> 0.095 86.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 48 30 12 0 0
48 67 30 -12 -0 0
30 30 70 0 0 0
12 -12 0 24 0 -0
0 -0 0 0 24 12
0 0 0 -0 12 9
Compliance Tensor Sij (10-12Pa-1)
89.9 -78.5 -4.9 -87.3 0 0
-78.5 89.9 -4.9 87.3 0 0
-4.9 -4.9 18.5 0 0 0
-87.3 87.3 0 132.3 0 0
0 0 0 0 132.3 -174.5
0 0 0 0 -174.5 336.9
Shear Modulus GV
18 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
12.44
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Na_pv V_pv Se
Final Energy/Atom
-5.2025 eV
Corrected Energy
-20.8101 eV
-20.8101 eV = -20.8101 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76548
  • 77597
  • 76549

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)