material

NiAs2

ID:

mp-19814

DOI:

10.17188/1195012


Tags: Nickel arsenide (1/2) - beta Rammelsbergite Nickel arsenide (1/2) Nickel arsenide (1/2) - HT

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
-0.253 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
6.94 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.010 256.7
Te2W (mp-22693) <1 1 1> <1 0 1> 0.014 228.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.022 304.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.024 205.4
C (mp-66) <1 0 0> <0 0 1> 0.026 51.3
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.038 256.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.041 136.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.044 69.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.047 188.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.049 119.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.049 154.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.049 136.9
CdS (mp-672) <1 0 1> <1 0 0> 0.052 194.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.058 273.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.062 304.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.069 194.0
TePb (mp-19717) <1 1 0> <0 1 1> 0.070 243.7
C (mp-66) <1 1 0> <0 1 1> 0.071 54.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.074 222.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.076 256.7
Mg (mp-153) <0 0 1> <1 0 1> 0.080 130.3
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.085 260.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.085 136.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.092 291.0
CdS (mp-672) <1 0 0> <1 0 1> 0.093 228.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.093 136.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.094 102.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.096 155.0
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.097 270.7
CsI (mp-614603) <1 1 0> <1 0 1> 0.099 260.6
SiC (mp-8062) <1 0 0> <0 1 0> 0.100 209.8
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.101 108.3
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.105 193.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.106 249.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.109 173.8
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.112 81.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 1> 0.114 162.4
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.114 146.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.119 205.4
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.124 243.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.126 325.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.135 102.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.135 138.5
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.139 155.0
Ag (mp-124) <1 1 0> <0 1 0> 0.141 146.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.145 194.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.153 138.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.154 256.7
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.155 130.3
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.156 130.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
157 68 112 0 0 0
68 243 53 0 0 0
112 53 161 0 0 0
0 0 0 45 0 0
0 0 0 0 75 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
13.4 -1.8 -8.7 0 0 0
-1.8 4.7 -0.3 0 0 0
-8.7 -0.3 12.3 0 0 0
0 0 0 22.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.5
Shear Modulus GV
61 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
1.33
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ni_pv As
Final Energy/Atom
-5.2837 eV
Corrected Energy
-31.7023 eV
-31.7023 eV = -31.7023 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42116
  • 611014
  • 611015
  • 611019
  • 76940
  • 42605
  • 611028

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)