material

As2O3

ID:

mp-1581

DOI:

10.17188/1191397


Tags: Claudetite Claudetite II Arsenic oxide

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
-1.641 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
3.47 g/cm3

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

Decomposes To
Stable
Band Gap
3.620 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 219.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 219.2
Ni (mp-23) <1 1 0> <1 0 -1> 0.001 139.2
CdTe (mp-406) <1 1 0> <1 0 -1> 0.001 185.6
InSb (mp-20012) <1 1 0> <1 0 -1> 0.002 185.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 109.6
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.003 232.0
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 0.004 324.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.005 274.1
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.006 185.6
LiF (mp-1138) <1 0 0> <0 1 1> 0.006 269.3
Ag (mp-124) <1 1 0> <0 0 1> 0.007 194.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.008 272.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.009 161.8
CdS (mp-672) <0 0 1> <1 0 0> 0.009 274.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.010 116.8
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.012 139.2
CdS (mp-672) <1 0 1> <0 1 0> 0.012 161.8
LiGaO2 (mp-5854) <1 1 1> <1 1 -1> 0.012 279.7
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.015 269.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.015 272.5
AlN (mp-661) <1 1 0> <0 1 1> 0.016 269.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.018 109.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.019 77.9
Au (mp-81) <1 1 0> <0 0 1> 0.020 194.7
TePb (mp-19717) <1 1 0> <1 0 -1> 0.024 185.6
CdWO4 (mp-19387) <0 1 1> <1 0 -1> 0.024 278.4
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.025 269.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.025 195.4
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.025 185.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.028 54.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.028 195.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.028 272.5
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.028 324.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.028 219.2
SiC (mp-8062) <1 1 1> <0 1 1> 0.030 269.3
C (mp-48) <1 0 0> <1 0 -1> 0.030 232.0
GaTe (mp-542812) <1 0 1> <0 0 1> 0.035 194.7
C (mp-66) <1 1 0> <1 1 0> 0.036 293.1
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.038 195.4
Ni (mp-23) <1 0 0> <0 0 1> 0.039 233.6
C (mp-48) <0 0 1> <1 1 0> 0.042 195.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.043 272.5
Al (mp-134) <1 0 0> <0 1 1> 0.044 179.5
BN (mp-984) <1 1 1> <0 0 1> 0.045 272.5
Cu (mp-30) <1 1 0> <1 1 0> 0.046 293.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.046 242.6
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.047 179.5
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.049 324.8
Mg (mp-153) <1 0 1> <0 1 1> 0.049 269.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 0 3 0 -0 0
0 47 7 0 0 0
3 7 38 0 -4 0
0 0 0 14 0 -0
-0 0 -4 0 6 0
0 0 0 -0 0 3
Compliance Tensor Sij (10-12Pa-1)
112.9 1 -8.4 0 -1.8 0
1 22.1 -4.4 0 -3.4 0
-8.4 -4.4 30 0 19.8 0
0 0 0 72.1 0 0.1
-1.8 -3.4 19.8 0 192.7 0
0 0 0 0.1 0 322.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
4.07
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.69 0.00 -0.00
0.00 3.63 -0.23
-0.00 -0.23 2.91
Dielectric Tensor εij (total)
7.41 0.00 -0.00
0.00 7.87 -0.86
-0.00 -0.86 4.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.41
Polycrystalline dielectric constant εpoly
(total)
6.57
Refractive Index n
1.85
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O As
Final Energy/Atom
-6.0442 eV
Corrected Energy
-129.3118 eV
-129.3118 eV = -120.8843 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 655563
  • 4108

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)