material

Ni(AsO3)2

ID:

mp-19384

DOI:

10.17188/1194391


Tags: Nickel catena-trioxoarsenate(III)

Material Details

Final Magnetic Moment
-2.000 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
-1.551 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
5.50 g/cm3

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

Decomposes To
Stable
Band Gap
2.240 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 142.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 264.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 142.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 61.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 264.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 264.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 183.0
C (mp-66) <1 1 1> <0 0 1> 0.017 264.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 183.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 183.0
CdS (mp-672) <0 0 1> <0 0 1> 0.018 61.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.026 189.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.029 142.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.040 262.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.040 162.7
Mg (mp-153) <0 0 1> <0 0 1> 0.042 61.0
InP (mp-20351) <1 1 1> <0 0 1> 0.044 61.0
CdS (mp-672) <1 0 1> <1 1 1> 0.053 129.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.055 240.9
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.061 265.6
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.062 301.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.064 189.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.068 264.3
CdS (mp-672) <1 1 0> <1 0 0> 0.068 197.1
CdS (mp-672) <1 0 0> <1 1 0> 0.068 113.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.073 240.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.074 101.7
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.074 298.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.076 328.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.078 189.7
Si (mp-149) <1 0 0> <1 0 0> 0.078 328.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.080 109.5
InP (mp-20351) <1 1 0> <1 1 0> 0.083 151.8
PbSe (mp-2201) <1 1 0> <1 0 1> 0.095 328.8
BN (mp-984) <1 1 1> <1 0 0> 0.104 306.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.105 328.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.105 341.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.106 264.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.106 264.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.106 61.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.107 61.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.111 175.2
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.111 301.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.118 328.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.125 183.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.127 153.3
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.138 301.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.142 151.8
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.143 131.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.146 264.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
346 141 61 -0 3 0
141 346 61 -0 -3 0
61 61 196 0 -0 0
-0 -0 0 57 0 -3
3 -3 -0 0 57 -0
0 0 0 -3 -0 103
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.3 -0.7 0 -0.2 0
-1.3 3.6 -0.7 0 0.2 0
-0.7 -0.7 5.5 0 0 0
0 0 0 17.7 0 0.5
-0.2 0.2 0 0 17.7 0
0 0 0 0.5 0 9.8
Shear Modulus GV
85 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.54 0.00 0.00
0.00 4.54 0.00
0.00 0.00 3.80
Dielectric Tensor εij (total)
11.44 0.00 0.00
0.00 11.44 0.00
0.00 0.00 9.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.29
Polycrystalline dielectric constant εpoly
(total)
10.78
Refractive Index n
2.07
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
34
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Ni_pv As
Final Energy/Atom
-5.8095 eV
Corrected Energy
-58.6636 eV
-58.6636 eV = -52.2859 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 2.1640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80349

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)