material

Ni3Se4

ID:

mp-573

DOI:

10.17188/1276453


Tags: Wilkmanite Nickel selenide (3/4)

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
-0.276 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
6.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.006 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.013 176.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.016 227.7
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.019 151.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.032 136.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.036 191.4
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.038 176.4
GaTe (mp-542812) <0 0 1> <1 0 0> 0.040 227.7
Te2W (mp-22693) <1 1 0> <1 1 -1> 0.044 222.5
SiC (mp-7631) <1 0 1> <0 1 0> 0.044 191.4
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.047 264.8
Ge (mp-32) <1 1 1> <0 1 1> 0.051 232.3
Au (mp-81) <1 1 0> <1 1 -1> 0.054 74.2
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.059 191.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.062 113.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.072 113.8
TiO2 (mp-390) <0 0 1> <0 1 1> 0.077 232.3
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 0.080 227.0
GaTe (mp-542812) <1 0 0> <1 1 0> 0.086 135.5
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 0.087 340.4
Ag (mp-124) <1 1 0> <1 1 -1> 0.089 74.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.092 136.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.092 341.5
Al2O3 (mp-1143) <0 0 1> <1 1 -1> 0.096 296.7
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.099 176.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.101 203.2
GaN (mp-804) <1 0 1> <1 1 0> 0.101 135.5
GaAs (mp-2534) <1 1 1> <0 1 1> 0.101 232.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.104 176.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.104 113.8
AlN (mp-661) <0 0 1> <1 1 0> 0.105 67.7
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.107 191.4
CdS (mp-672) <1 1 0> <1 1 -1> 0.107 148.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.113 203.2
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.115 340.4
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.115 255.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 -1> 0.118 148.3
GaTe (mp-542812) <1 0 1> <1 1 -1> 0.124 296.7
C (mp-48) <0 0 1> <0 0 1> 0.127 175.5
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.132 270.9
Te2Mo (mp-602) <1 0 1> <1 1 -1> 0.136 222.5
MgO (mp-1265) <1 1 0> <1 0 -1> 0.138 75.7
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.138 319.0
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.140 173.5
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.142 232.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.147 341.5
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.148 113.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.148 250.4
LaF3 (mp-905) <0 0 1> <1 0 -1> 0.150 227.0
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 0.154 189.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 0.155 75.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 69 65 0 3 0
69 156 70 0 6 0
65 70 148 0 -1 0
0 0 0 35 0 5
3 6 -1 0 39 0
0 0 0 5 0 29
Compliance Tensor Sij (10-12Pa-1)
13.4 -4.1 -3.9 0 -0.6 0
-4.1 9.5 -2.7 0 -1.2 0
-3.9 -2.7 9.8 0 1 0
0 0 0 29.5 0 -5.2
-0.6 -1.2 1 0 25.7 0
0 0 0 -5.2 0 35.3
Shear Modulus GV
35 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Se
Final Energy/Atom
-4.7457 eV
Corrected Energy
-33.2199 eV
-33.2199 eV = -33.2199 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42558
  • 76710

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)