material

NiSe2
ID:

mp-20901
DOI:

10.17188/1196097

Tags: Nickel(IV) selenide Nickel perselenide Penroseite Nickel selenide (1/2)

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
NM
Formation Energy / Atom
-0.226 eV

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

Energy Above Hull / Atom
0.014 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
6.88 g/cm3

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

Decomposes To
NiSe2
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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 40330 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 176.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 176.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 299.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 176.2
C (mp-66) <1 1 0> <1 1 0> 0.004 199.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 61.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.005 183.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.005 149.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.008 317.1
CdS (mp-672) <0 0 1> <1 1 1> 0.010 61.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.012 317.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.015 317.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.016 281.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.020 183.1
Mg (mp-153) <0 0 1> <1 1 1> 0.023 61.0
InP (mp-20351) <1 1 1> <1 1 1> 0.024 61.0
InP (mp-20351) <1 0 0> <1 0 0> 0.024 35.2
InP (mp-20351) <1 1 0> <1 1 0> 0.025 49.8
AlN (mp-661) <1 0 1> <1 1 0> 0.031 249.1
GaN (mp-804) <1 0 1> <1 0 0> 0.033 211.4
AlN (mp-661) <1 1 1> <1 1 0> 0.037 199.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.038 281.9
GaN (mp-804) <0 0 1> <1 1 1> 0.041 244.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.045 246.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.050 305.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.052 281.9
Cu (mp-30) <1 1 0> <1 1 0> 0.052 149.5
Ni (mp-23) <1 1 0> <1 1 0> 0.054 299.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.062 61.0
ZnO (mp-2133) <1 0 0> <1 1 0> 0.062 348.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.063 61.0
AlN (mp-661) <1 1 0> <1 1 0> 0.069 299.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.073 317.1
Au (mp-81) <1 0 0> <1 0 0> 0.075 35.2
Au (mp-81) <1 1 0> <1 1 0> 0.076 49.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.077 176.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.078 183.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.089 176.2
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.100 305.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.125 348.8
Al (mp-134) <1 0 0> <1 0 0> 0.129 281.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.143 61.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.149 176.2
Ag (mp-124) <1 0 0> <1 0 0> 0.150 35.2
Ag (mp-124) <1 1 0> <1 1 0> 0.152 49.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.152 244.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.168 317.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.170 149.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.175 246.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.187 211.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
126 53 53 0 0 0
53 126 53 0 0 0
53 53 126 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
10.5 -3.1 -3.1 0 0 0
-3.1 10.5 -3.1 0 0 0
-3.1 -3.1 10.5 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 25.6
Shear Modulus GV
38 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoAsS (mp-16363) 0.1366 0.004 3
CoAsS (mp-4627) 0.1566 0.001 3
NiAsSe (mp-10846) 0.0997 0.000 3
SbIrSe (mp-1095507) 0.1068 0.000 3
SbPdSe (mp-4368) 0.1266 0.000 3
Li2VSi3O8 (mp-767616) 0.6073 0.092 4
Li2Co3SnO8 (mp-765424) 0.6238 0.212 4
Li2Si3NiO8 (mp-767953) 0.6167 0.076 4
InNi2SbO6 (mp-1078367) 0.6228 0.000 4
CuAsPtS2 (mp-1078511) 0.5988 0.000 4
Sb2Au (mp-738) 0.0209 0.000 2
RhSe2 (mp-983) 0.0316 0.034 2
OsSe2 (mp-2480) 0.0196 0.000 2
RuSe2 (mp-1922) 0.0584 0.000 2
NiAs2 (mp-21873) 0.0075 0.018 2
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7434 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7309 0.088 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Se
Final Energy/Atom
-4.4836 eV
Corrected Energy
-53.8026 eV
-53.8026 eV = -53.8026 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 40330
  • 646522
  • 150559
  • 646532
  • 646510
  • 646523
  • 646527
  • 56156
Submitted by
User remarks:
  • Nickel perselenide
  • Penroseite

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)