material

AsCl3

ID:

mp-23280

DOI:

10.17188/1199389

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in volume during relaxation.
  4. Large change in b lattice parameter during relaxation.

Tags: Arsenic chloride

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
-1.160 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
2.07 g/cm3

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

Decomposes To
Stable
Band Gap
3.987 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
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]
Cu (mp-30) <1 1 0> <0 0 1> 0.000 333.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 250.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.000 137.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.001 333.1
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.001 296.7
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.001 296.7
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.001 296.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 333.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 333.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.001 142.8
LiF (mp-1138) <1 1 0> <0 1 0> 0.001 284.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.001 237.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.001 227.7
CdTe (mp-406) <1 1 1> <0 1 0> 0.001 227.7
InSb (mp-20012) <1 1 1> <0 1 0> 0.001 227.7
AlN (mp-661) <0 0 1> <0 1 0> 0.001 227.7
Au (mp-81) <1 0 0> <0 0 1> 0.002 333.1
Cu (mp-30) <1 1 1> <0 1 1> 0.002 296.7
SiC (mp-8062) <1 1 1> <0 1 1> 0.002 296.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.002 285.5
C (mp-66) <1 0 0> <0 0 1> 0.002 333.1
NaCl (mp-22862) <1 1 1> <0 1 1> 0.002 222.6
Ag (mp-124) <1 1 1> <0 0 1> 0.002 237.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.002 95.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.003 227.7
Ag (mp-124) <1 0 0> <0 0 1> 0.003 333.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.004 142.8
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.004 284.6
Au (mp-81) <1 1 1> <0 0 1> 0.004 237.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.004 95.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.005 190.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.005 142.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.005 285.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.005 333.1
TePb (mp-19717) <1 1 1> <0 1 0> 0.005 227.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 137.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.005 133.8
Al (mp-134) <1 1 0> <1 1 0> 0.006 137.4
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.006 227.7
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.006 284.6
GaN (mp-804) <0 0 1> <0 0 1> 0.006 142.8
WS2 (mp-224) <1 0 0> <0 1 1> 0.007 222.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.007 56.9
C (mp-48) <1 0 1> <0 1 1> 0.007 296.7
TePb (mp-19717) <1 0 0> <0 1 1> 0.007 296.7
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.007 113.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 142.8
C (mp-66) <1 1 0> <0 0 1> 0.008 142.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.008 125.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.008 125.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 1 1 0 0 0
1 2 1 0 0 0
1 1 2 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
1411.3 -252.9 -784.9 0 0 0
-252.9 536.9 -15.5 0 0 0
-784.9 -15.5 1041.3 0 0 0
0 0 0 1292.1 0 0
0 0 0 0 1143.4 0
0 0 0 0 0 1920.6
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.28 0.00 -0.00
-0.00 2.58 -0.00
0.00 0.00 2.54
Dielectric Tensor εij (total)
2.50 0.00 0.00
0.00 4.23 -0.00
0.00 0.00 3.18
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.47
Polycrystalline dielectric constant εpoly
(total)
3.30
Refractive Index n
1.57
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Cl As
Final Energy/Atom
-3.2648 eV
Corrected Energy
-52.2362 eV
-52.2362 eV = -52.2362 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280796
  • 35133

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)