material

Ni3Se2

ID:

mp-2056

DOI:

10.17188/1195708


Tags: Nickel selenide (3/2)

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
Unknown
Formation Energy / Atom
-0.267 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
7.31 g/cm3

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

Decomposes To
Stable
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
R32 [155]
Hall
R 3 2"
Point Group
32
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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 220.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 220.2
Cu (mp-30) <1 0 0> <1 0 0> 0.001 130.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 94.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 283.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 31.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 125.8
Mg (mp-153) <0 0 1> <0 0 1> 0.006 220.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.011 94.4
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.011 215.2
BN (mp-984) <0 0 1> <0 0 1> 0.011 283.1
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.019 245.6
CsI (mp-614603) <1 0 0> <1 1 1> 0.021 245.6
BN (mp-984) <1 0 1> <0 0 1> 0.021 220.2
AlN (mp-661) <1 1 1> <1 1 0> 0.036 226.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.036 302.4
NaCl (mp-22862) <1 0 0> <1 0 1> 0.041 161.4
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.046 245.6
PbS (mp-21276) <1 0 0> <1 0 1> 0.047 107.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.050 346.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.056 125.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.057 125.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.058 245.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.059 251.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.059 161.4
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.059 346.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.070 161.4
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.076 161.4
Ni (mp-23) <1 0 0> <1 0 1> 0.081 161.4
GaP (mp-2490) <1 0 0> <1 1 1> 0.088 245.6
TiO2 (mp-390) <0 0 1> <1 0 1> 0.088 215.2
MgO (mp-1265) <1 0 0> <1 0 1> 0.094 53.8
Al (mp-134) <1 0 0> <1 0 1> 0.099 161.4
InP (mp-20351) <1 0 0> <1 0 1> 0.103 107.6
CdS (mp-672) <1 1 1> <1 0 0> 0.104 261.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.106 305.5
InP (mp-20351) <1 1 0> <1 1 0> 0.106 151.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.109 81.9
C (mp-66) <1 1 0> <1 0 0> 0.120 218.2
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.121 245.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.125 157.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.131 151.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.134 346.0
KCl (mp-23193) <1 0 0> <1 0 1> 0.139 161.4
Al (mp-134) <1 1 0> <1 0 0> 0.140 349.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.149 283.1
InP (mp-20351) <1 1 1> <1 1 0> 0.149 302.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.152 226.8
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.164 215.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.171 151.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 92 61 5 -0 -0
92 177 61 -5 0 -0
61 61 172 0 0 -0
5 -5 0 45 -0 0
-0 0 0 -0 45 5
-0 -0 -0 0 5 42
Compliance Tensor Sij (10-12Pa-1)
8.2 -3.8 -1.6 -1.3 0 0
-3.8 8.2 -1.6 1.3 0 0
-1.6 -1.6 6.9 0 0 0
-1.3 1.3 0 22.4 0 0
0 0 0 0 22.4 -2.6
0 0 0 0 -2.6 24
Shear Modulus GV
47 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Se
Final Energy/Atom
-5.1293 eV
Corrected Energy
-25.6464 eV
-25.6464 eV = -25.6464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 655498
  • 646531
  • 27093
  • 646530
  • 646517

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)