material

CuAsO3

ID:

mp-776320

DOI:

10.17188/1272760


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
Non-magnetic
Formation Energy / Atom
-1.276 eV

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

Energy Above Hull / Atom
0.082 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
5.67 g/cm3

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

Decomposes To
Cu3(AsO4)2 + As2O3 + CuO
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
R3 [148]
Hall
-R 3
Point Group
3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 0 0> <1 0 0> 0.000 226.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 283.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 283.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 283.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 21.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.006 261.1
Ag (mp-124) <1 0 0> <1 0 0> 0.006 226.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.007 283.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.007 226.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.008 370.0
C (mp-48) <0 0 1> <0 0 1> 0.009 195.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.009 65.3
AlN (mp-661) <1 1 0> <1 0 0> 0.010 301.5
BN (mp-984) <0 0 1> <0 0 1> 0.010 21.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.012 87.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.013 226.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.014 195.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.016 150.8
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.017 261.1
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.017 261.1
AlN (mp-661) <0 0 1> <0 0 1> 0.018 261.2
BN (mp-984) <1 0 0> <1 0 1> 0.027 78.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.034 226.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.037 261.2
BN (mp-984) <1 0 1> <0 0 1> 0.040 239.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.046 195.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.048 348.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.048 195.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.058 152.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.060 235.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.060 152.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.061 87.1
AlN (mp-661) <1 0 0> <0 0 1> 0.065 174.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.066 150.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.067 226.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.091 65.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.106 65.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.108 87.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.111 195.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.111 150.8
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.111 261.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.120 261.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.121 21.8
Ni (mp-23) <1 1 0> <0 0 1> 0.126 87.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.130 283.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.132 108.8
AlN (mp-661) <1 0 1> <1 0 1> 0.134 235.4
C (mp-66) <1 1 1> <0 0 1> 0.140 21.8
CdS (mp-672) <0 0 1> <0 0 1> 0.142 195.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.143 304.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 57 9 -0 -5 0
57 236 9 0 5 0
9 9 38 0 -0 0
-0 0 0 -7 -0 5
-5 5 -0 -0 -7 -0
0 0 0 5 -0 90
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.9 -0.8 -0.4 -3.8 0
-0.9 4.4 -0.8 0.4 3.8 0
-0.8 -0.8 26.5 0 0 0
-0.4 0.4 0 -138.9 0 7.7
-3.8 3.8 0 0 -138.9 -0.7
0 0 0 7.7 -0.7 10.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
-23 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
-13.34
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As O
Final Energy/Atom
-5.5676 eV
Corrected Energy
-59.8897 eV
-59.8897 eV = -55.6759 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)