material

Cu(AsO2)2

ID:

mp-22271

DOI:

10.17188/1197497


Tags: Trippkeite Copper catena-diarsenate(III)

Material Details

Final Magnetic Moment
4.003 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
-1.414 eV

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

Energy Above Hull / Atom
0.031 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
4.13 g/cm3

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

Decomposes To
CuO + As2O3
Band Gap
0.428 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
P42/mbc [135]
Hall
-P 4c 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 79.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.000 158.0
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.003 250.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.003 316.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.004 316.1
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.005 280.8
Au (mp-81) <1 0 0> <0 0 1> 0.006 158.0
InP (mp-20351) <1 0 0> <0 0 1> 0.008 316.1
C (mp-66) <1 0 0> <0 0 1> 0.008 316.1
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.009 280.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.011 212.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.011 280.8
Ni (mp-23) <1 0 0> <0 0 1> 0.011 158.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.013 79.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.014 280.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.014 70.9
Ag (mp-124) <1 0 0> <0 0 1> 0.015 158.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.018 316.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.018 316.1
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.019 93.6
AlN (mp-661) <1 1 1> <1 0 1> 0.021 280.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.021 237.1
KCl (mp-23193) <1 1 1> <1 0 1> 0.022 280.8
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.022 93.6
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.024 212.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.025 280.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.026 79.0
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.026 280.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.027 158.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.031 237.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.033 79.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.033 212.7
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.034 250.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.039 316.1
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.039 280.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.039 79.0
LaF3 (mp-905) <1 0 1> <1 0 1> 0.042 280.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.043 250.7
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.046 250.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.046 158.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.049 150.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.051 316.1
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.053 280.8
PbSe (mp-2201) <1 1 0> <1 0 1> 0.053 280.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.055 300.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.060 187.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.061 150.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.063 150.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.063 250.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.064 280.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 9 9 0 0 0
9 18 12 0 0 0
9 12 18 0 0 0
0 0 0 13 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.5 -2.5 0 0 0
-2.5 100.2 -65 0 0 0
-2.5 -65 100.2 0 0 0
0 0 0 79.9 0 0
0 0 0 0 111.5 0
0 0 0 0 0 111.5
Shear Modulus GV
15 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
5.81
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv As
Final Energy/Atom
-5.7493 eV
Corrected Energy
-172.2171 eV
-172.2171 eV = -160.9804 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16829
  • 4287

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)