material

V2NiSe4

ID:

mp-7823

DOI:

10.17188/1307629


Tags: Nickel vanadium selenide (1/2/4) Nickel divanadium(III) selenide

Material Details

Final Magnetic Moment
0.429 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
-0.594 eV

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

Energy Above Hull / Atom
0.013 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
6.53 g/cm3

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

Decomposes To
Ni3Se2 + V3Se4 + VSe2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-11714) <1 0 0> <1 0 0> 0.007 62.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.009 188.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.013 314.5
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.023 174.5
GaTe (mp-542812) <1 0 1> <1 0 0> 0.026 293.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.036 272.4
GaN (mp-804) <1 1 1> <0 1 0> 0.037 214.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.039 188.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.040 274.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.042 230.5
BaF2 (mp-1029) <1 1 1> <1 0 -1> 0.044 274.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.044 272.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.047 230.5
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.049 290.8
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.051 274.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.059 269.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.065 223.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.076 179.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.077 146.7
DyScO3 (mp-31120) <1 0 0> <1 0 -1> 0.079 274.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.080 230.5
LiGaO2 (mp-5854) <1 0 1> <1 0 -1> 0.083 313.3
Cu (mp-30) <1 1 1> <1 0 -1> 0.084 274.1
AlN (mp-661) <1 1 1> <1 0 0> 0.092 230.5
Mg (mp-153) <1 1 1> <0 1 0> 0.092 214.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.101 224.7
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.111 195.8
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.117 314.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.119 209.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.120 188.6
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.121 274.1
Al (mp-134) <1 0 0> <1 0 -1> 0.121 195.8
LiAlO2 (mp-3427) <0 0 1> <1 0 -1> 0.124 274.1
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.124 195.8
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.136 174.5
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.139 195.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.139 269.6
BN (mp-984) <0 0 1> <1 0 1> 0.142 174.5
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.144 188.6
AlN (mp-661) <1 0 0> <1 0 0> 0.145 62.9
GaN (mp-804) <1 0 0> <1 0 0> 0.156 188.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.157 335.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.160 174.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.161 188.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.172 298.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.176 251.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.177 188.6
InP (mp-20351) <1 0 0> <0 0 1> 0.184 179.7
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.184 274.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.186 223.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 66 55 0 2 0
66 151 48 0 13 0
55 48 138 0 12 0
0 0 0 49 0 12
2 13 12 0 49 0
0 0 0 12 0 40
Compliance Tensor Sij (10-12Pa-1)
10.7 -3.8 -3 0 1.3 0
-3.8 8.9 -1.4 0 -1.8 0
-3 -1.4 9.1 0 -1.7 0
0 0 0 21.7 0 -6.3
1.3 -1.8 -1.7 0 21.3 0
0 0 0 -6.3 0 26.9
Shear Modulus GV
44 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: V_pv Ni_pv Se
Final Energy/Atom
-6.0065 eV
Corrected Energy
-42.0454 eV
-42.0454 eV = -42.0454 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23970
  • 646556

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)