material

NiSe

ID:

mp-662

DOI:

10.17188/1281394


Tags: Sederholmite Nickel selenide

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
-0.238 eV

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

Energy Above Hull / Atom
0.048 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
7.43 g/cm3

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

Decomposes To
NiSe
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 224.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 224.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.001 57.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.002 77.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.003 211.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.006 35.4
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.006 211.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 35.4
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.007 271.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.008 96.3
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.015 318.4
C (mp-48) <0 0 1> <0 0 1> 0.016 47.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.019 269.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.021 153.4
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.024 247.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.026 327.3
Mg (mp-153) <1 0 0> <1 1 0> 0.027 33.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.027 173.3
Mg (mp-153) <1 1 0> <1 0 0> 0.027 57.8
C (mp-48) <1 0 1> <1 0 1> 0.031 180.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.033 154.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.033 225.8
Mg (mp-153) <0 0 1> <1 1 1> 0.033 35.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.034 166.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.035 141.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.039 106.1
CsI (mp-614603) <1 1 0> <1 0 0> 0.041 173.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.042 200.1
GaN (mp-804) <1 0 1> <0 0 1> 0.044 153.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.045 283.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.046 66.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.048 188.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.048 153.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.052 154.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.052 224.3
C (mp-66) <1 1 1> <0 0 1> 0.062 153.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.063 173.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.063 212.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.067 47.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.068 33.3
GaN (mp-804) <1 0 0> <1 1 0> 0.070 33.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.070 293.6
GaN (mp-804) <1 1 0> <1 0 0> 0.070 57.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.077 106.1
Te2W (mp-22693) <1 0 1> <1 1 0> 0.086 100.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.091 38.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.097 203.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.097 233.4
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.099 271.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.101 153.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 118 85 0 0 0
118 162 85 0 0 0
85 85 173 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
13.8 -8.7 -2.5 0 0 0
-8.7 13.8 -2.5 0 0 0
-2.5 -2.5 8.2 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 45
Shear Modulus GV
26 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Se
Final Energy/Atom
-4.8713 eV
Corrected Energy
-19.4853 eV
-19.4853 eV = -19.4853 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 646528
  • 76708
  • 646507
  • 646509
  • 646511
  • 646513
  • 646518
  • 646521
  • 646525
  • 29310

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)