material

NiAs

ID:

mp-590

DOI:

10.17188/1277168


Tags: 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
-0.285 eV

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

Energy Above Hull / Atom
0.004 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
7.68 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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]
CdS (mp-672) <0 0 1> <0 0 1> 0.003 137.6
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.007 151.5
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.013 158.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 137.6
Mg (mp-153) <1 1 0> <0 1 0> 0.030 348.9
C (mp-66) <1 1 1> <0 1 0> 0.034 222.1
BN (mp-984) <0 0 1> <0 0 1> 0.034 137.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.038 222.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.043 222.1
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.046 88.1
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.046 285.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.050 264.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.050 264.3
GaAs (mp-2534) <1 1 1> <0 1 0> 0.052 285.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.052 137.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.053 220.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.054 55.0
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.054 222.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.058 137.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.070 88.1
Ge (mp-32) <1 0 0> <1 0 1> 0.071 264.3
AlN (mp-661) <1 0 0> <0 1 0> 0.073 31.7
Ag (mp-124) <1 0 0> <1 0 0> 0.080 274.9
Ge (mp-32) <1 1 1> <0 1 0> 0.082 285.5
C (mp-66) <1 0 0> <1 1 1> 0.084 280.9
AlN (mp-661) <1 1 0> <1 0 0> 0.086 55.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.095 88.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.112 274.9
Mg (mp-153) <1 0 1> <0 1 1> 0.113 75.8
PbSe (mp-2201) <1 1 0> <0 1 0> 0.118 222.1
AlN (mp-661) <0 0 1> <1 0 0> 0.119 274.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.124 206.4
Ag (mp-124) <1 1 0> <1 0 0> 0.126 220.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.130 264.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.145 55.0
Al (mp-134) <1 0 0> <1 0 1> 0.146 264.3
TiO2 (mp-390) <0 0 1> <0 1 0> 0.148 285.5
Au (mp-81) <1 0 0> <1 0 0> 0.151 274.9
CdS (mp-672) <1 1 1> <1 0 1> 0.156 264.3
GaSb (mp-1156) <1 1 0> <0 1 0> 0.160 222.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.162 206.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.162 348.9
Au (mp-81) <1 1 0> <1 0 0> 0.163 220.0
Ni (mp-23) <1 0 0> <0 1 0> 0.166 222.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.168 137.6
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> 0.179 137.6
C (mp-48) <1 1 1> <0 1 1> 0.181 303.1
Cu (mp-30) <1 1 0> <1 0 0> 0.190 55.0
SiC (mp-7631) <1 0 0> <0 1 0> 0.195 95.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.196 137.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 116 99 0 0 0
116 193 94 0 0 0
99 94 211 0 0 0
0 0 0 55 0 0
0 0 0 0 56 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
9.8 -4.7 -2.5 0 0 0
-4.7 8.8 -1.7 0 0 0
-2.5 -1.7 6.7 0 0 0
0 0 0 18.1 0 0
0 0 0 0 17.8 0
0 0 0 0 0 28.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Ni_pv As
Final Energy/Atom
-5.5021 eV
Corrected Energy
-66.0253 eV
-66.0253 eV = -66.0253 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66120
  • 655881
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)