material

VSe

ID:

mp-604914

DOI:

10.17188/1277407


Tags: Vanadium selenide (1/1)

Material Details

Final Magnetic Moment
0.020 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
-0.544 eV

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

Energy Above Hull / Atom
0.098 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
4.98 g/cm3

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

Decomposes To
V3Se4 + V
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> -1.116 65.8
PbS (mp-21276) <1 1 1> <0 0 1> -1.025 316.1
Te2Mo (mp-602) <1 0 1> <0 0 1> -0.874 223.9
TeO2 (mp-2125) <0 1 1> <0 0 1> -0.769 302.9
InP (mp-20351) <1 1 1> <0 0 1> -0.715 316.1
CdS (mp-672) <1 1 0> <1 0 1> -0.698 299.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> -0.644 276.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> -0.598 276.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> -0.405 131.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> -0.369 136.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> -0.368 276.6
ZnO (mp-2133) <1 1 0> <1 0 1> -0.345 245.2
GaSe (mp-1943) <1 0 0> <1 0 1> -0.338 136.2
Te2Mo (mp-602) <1 0 0> <1 0 1> -0.335 54.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> -0.250 131.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.242 47.7
YAlO3 (mp-3792) <1 1 0> <1 0 1> -0.219 54.5
GaTe (mp-542812) <1 0 1> <0 0 1> -0.207 197.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> -0.199 109.0
GaTe (mp-542812) <1 0 0> <1 0 0> -0.186 262.4
CdS (mp-672) <1 1 1> <0 0 1> -0.185 52.7
ZnO (mp-2133) <1 0 0> <1 0 0> -0.179 71.6
LiF (mp-1138) <1 1 0> <1 0 1> -0.172 218.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> -0.171 163.5
LaF3 (mp-905) <1 0 0> <0 0 1> -0.171 52.7
TePb (mp-19717) <1 1 0> <1 0 0> -0.165 119.3
C (mp-48) <0 0 1> <1 0 1> -0.161 109.0
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.156 95.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.153 214.7
TiO2 (mp-2657) <1 1 1> <1 0 0> -0.151 119.3
C (mp-66) <1 1 0> <1 0 1> -0.148 54.5
TiO2 (mp-390) <1 0 0> <1 0 0> -0.143 190.8
Bi2Se3 (mp-541837) <1 0 1> <1 0 1> -0.140 245.2
GaSe (mp-1943) <1 1 0> <1 0 0> -0.134 119.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> -0.134 245.2
GaN (mp-804) <0 0 1> <1 0 0> -0.128 71.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> -0.119 197.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.119 214.7
CsI (mp-614603) <1 1 1> <1 0 0> -0.084 214.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.083 190.8
BN (mp-984) <1 1 1> <1 0 0> -0.077 262.4
Ag (mp-124) <1 1 0> <1 0 1> -0.074 218.0
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> -0.072 143.1
AlN (mp-661) <1 0 1> <1 0 0> -0.071 190.8
ZnO (mp-2133) <0 0 1> <0 0 1> -0.066 237.1
GaP (mp-2490) <1 1 0> <1 0 0> -0.065 262.4
LaF3 (mp-905) <0 0 1> <0 0 1> -0.057 316.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> -0.055 131.7
CaF2 (mp-2741) <1 1 0> <1 0 0> -0.054 262.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.053 214.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-43 181 2 0 0 0
181 -43 2 0 0 0
2 2 17 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
1.4 5.9 -1 0 0 0
5.9 1.4 -1 0 0 0
-1 -1 60.8 0 0 0
0 0 0 -1299.6 0 0
0 0 0 0 -1299.6 0
0 0 0 0 0 23.3
Shear Modulus GV
-9 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
18.07
Poisson's Ratio
0.62

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
128
U Values
--
Pseudopotentials
VASP PAW: V_pv Se
Final Energy/Atom
-6.8280 eV
Corrected Energy
-27.3119 eV
-27.3119 eV = -27.3119 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 162898

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)