material

NiAsSe

ID:

mp-10846

DOI:

10.17188/1187391


Tags: Nickel arsenide selenide (1/1/1)

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
-0.289 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
6.98 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 310.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 172.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 172.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 275.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.004 310.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.006 238.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 238.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.008 146.2
GaTe (mp-542812) <1 0 0> <1 1 1> 0.011 179.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.011 238.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.012 310.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.013 137.9
Ag (mp-124) <1 1 0> <1 1 0> 0.013 48.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.013 310.2
Ag (mp-124) <1 0 0> <1 0 0> 0.013 34.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.013 310.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.014 172.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.015 59.7
Al (mp-134) <1 0 0> <1 0 0> 0.022 275.7
AlN (mp-661) <0 0 1> <1 1 1> 0.022 59.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.030 275.7
Mg (mp-153) <0 0 1> <1 1 1> 0.033 238.8
Au (mp-81) <1 1 1> <1 0 0> 0.038 241.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.040 137.9
WS2 (mp-224) <1 1 1> <1 1 1> 0.042 238.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.047 179.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.049 292.4
Ag (mp-124) <1 1 1> <1 0 0> 0.058 241.3
Au (mp-81) <1 1 0> <1 1 0> 0.058 48.7
Au (mp-81) <1 0 0> <1 0 0> 0.061 34.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.069 275.7
GaN (mp-804) <1 1 1> <1 0 0> 0.071 275.7
C (mp-66) <1 1 0> <1 1 0> 0.080 146.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.081 146.2
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.087 341.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.087 310.2
Cu (mp-30) <1 1 0> <1 1 0> 0.088 146.2
BN (mp-984) <0 0 1> <1 1 0> 0.091 292.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.092 275.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.101 275.7
Mg (mp-153) <1 0 1> <1 0 0> 0.102 206.8
GaN (mp-804) <0 0 1> <1 1 1> 0.104 238.8
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.105 298.5
Mg (mp-153) <1 1 1> <1 0 0> 0.109 275.7
Cu (mp-30) <1 0 0> <1 0 0> 0.116 172.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.117 310.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.127 172.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.131 310.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.134 310.2
GaN (mp-804) <1 0 0> <1 1 0> 0.134 341.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 56 56 0 0 0
56 192 56 0 0 0
56 56 192 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
6 -1.3 -1.3 0 0 0
-1.3 6 -1.3 0 0 0
-1.3 -1.3 6 0 0 0
0 0 0 21.5 0 0
0 0 0 0 21.5 0
0 0 0 0 0 21.5
Shear Modulus GV
55 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Ni_pv As Se
Final Energy/Atom
-4.9310 eV
Corrected Energy
-59.1717 eV
-59.1717 eV = -59.1717 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93901

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)