material

NiSe

ID:

mp-571033

DOI:

10.17188/1276056


Tags: Nickel selenide (1/1) - nonmagnetic

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
Non-magnetic
Formation Energy / Atom
-0.229 eV

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

Energy Above Hull / Atom
0.057 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
6.30 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 66.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 66.8
ZnO (mp-2133) <1 0 1> <1 1 1> 0.000 217.6
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.001 218.3
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.002 217.6
Ge (mp-32) <1 0 0> <0 0 1> 0.005 66.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.006 173.6
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.007 196.4
C (mp-48) <1 0 0> <0 0 1> 0.008 173.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.009 84.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.010 106.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.010 248.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.010 59.5
Si (mp-149) <1 1 0> <1 1 0> 0.010 84.2
Si (mp-149) <1 0 0> <1 0 0> 0.010 59.5
SiC (mp-7631) <1 0 1> <1 1 0> 0.011 336.8
C (mp-48) <1 1 0> <1 1 0> 0.015 168.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.017 66.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.017 227.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 106.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.019 158.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.019 133.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.019 280.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.020 99.2
AlN (mp-661) <0 0 1> <1 1 0> 0.021 84.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.021 173.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.024 308.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.027 66.8
BN (mp-984) <0 0 1> <1 0 0> 0.027 59.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.028 173.6
CdS (mp-672) <1 0 1> <1 0 1> 0.028 263.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.029 84.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 106.8
Cu (mp-30) <1 1 0> <1 1 0> 0.031 56.1
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.032 227.0
SiC (mp-8062) <1 1 1> <1 1 0> 0.032 168.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.034 173.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.035 71.8
LaF3 (mp-905) <1 0 1> <0 0 1> 0.035 213.7
MgO (mp-1265) <1 1 0> <1 1 1> 0.036 155.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.037 84.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.038 119.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.038 28.1
Au (mp-81) <1 1 1> <0 0 1> 0.039 213.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.039 84.2
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.040 155.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.040 178.6
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.040 248.6
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.040 167.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.042 158.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 4 10 0 0 0
4 59 10 0 0 0
10 10 36 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
17.8 -0.5 -4.8 0 0 0
-0.5 17.8 -4.8 0 0 0
-4.8 -4.8 30.5 0 0 0
0 0 0 890.3 0 0
0 0 0 0 890.3 0
0 0 0 0 0 58.6
Shear Modulus GV
13 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
19.31
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Se
Final Energy/Atom
-4.8621 eV
Corrected Energy
-19.4483 eV
-19.4483 eV = -19.4483 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162903

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)