material

NiAs

ID:

mp-2346

DOI:

10.17188/1199525


Tags: Nickeline Nickel arsenide (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
-0.284 eV

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

Energy Above Hull / Atom
0.005 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
7.67 g/cm3

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

Decomposes To
NiAs2 + Ni11As8
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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 46.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.8
InP (mp-20351) <1 1 1> <0 0 1> 0.007 183.8
GaTe (mp-542812) <1 1 0> <1 0 1> 0.013 194.7
BN (mp-984) <0 0 1> <0 0 1> 0.015 103.4
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.020 158.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.021 80.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.029 218.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.032 46.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.033 168.8
Cu (mp-30) <1 0 0> <1 0 0> 0.038 91.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.046 55.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.047 46.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.054 222.3
InP (mp-20351) <1 0 0> <1 0 1> 0.060 281.2
Te2W (mp-22693) <1 1 1> <0 0 1> 0.063 114.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.065 172.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.067 160.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.070 236.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.073 241.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.076 46.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.081 281.2
AlN (mp-661) <1 0 0> <1 1 0> 0.087 31.8
AlN (mp-661) <1 1 0> <1 0 0> 0.088 55.0
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.090 229.8
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.095 281.2
GaN (mp-804) <1 0 1> <1 1 1> 0.107 135.1
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.107 168.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.109 91.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.112 281.2
Ag (mp-124) <1 1 0> <1 0 0> 0.123 73.3
WS2 (mp-224) <1 1 0> <0 0 1> 0.123 310.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.125 91.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.129 135.1
GaTe (mp-542812) <0 0 1> <0 0 1> 0.138 229.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.141 149.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.141 55.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.142 222.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.150 201.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.154 220.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.155 252.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.156 146.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.156 310.2
Au (mp-81) <1 1 0> <1 0 0> 0.158 73.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.161 218.3
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.168 168.8
C (mp-48) <1 1 1> <1 0 1> 0.169 302.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.178 256.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.179 126.4
Cu (mp-30) <1 1 0> <1 0 0> 0.183 18.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
191 121 97 0 0 -0
121 191 97 0 0 -0
97 97 202 0 0 -0
0 0 0 54 -0 0
0 0 0 -0 54 0
-0 -0 -0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
9.4 -4.9 -2.2 0 0 0
-4.9 9.4 -2.2 0 0 0
-2.2 -2.2 7.1 0 0 0
0 0 0 18.5 0 0
0 0 0 0 18.5 0
0 0 0 0 0 28.6
Shear Modulus GV
46 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv As
Final Energy/Atom
-5.5013 eV
Corrected Energy
-22.0050 eV
-22.0050 eV = -22.0050 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43361
  • 44029
  • 31062
  • 29303

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)