material

As2Se3
ID:

mp-909
DOI:

10.17188/1312980

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
Tags: Laphamite High pressure experimental phase Arsenic selenide

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
-0.115 eV

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

Energy Above Hull / Atom
0.006 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
4.28 g/cm3

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

Decomposes To
As2Se3
Band Gap
1.439 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
GaTe (mp-542812) <0 0 1> <0 1 0> 218.7
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 141.7
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 141.7
AlN (mp-661) <0 0 1> <0 0 1> 296.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 165.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 247.0
Mg (mp-153) <1 1 0> <0 0 1> 345.9
Ni (mp-23) <1 1 0> <0 0 1> 345.9
ZnO (mp-2133) <0 0 1> <0 0 1> 345.9
ZnO (mp-2133) <1 0 0> <0 0 1> 247.0
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 247.0
AlN (mp-661) <1 1 1> <0 0 1> 345.9
Cu (mp-30) <1 0 0> <0 0 1> 197.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 247.0
AlN (mp-661) <1 1 0> <1 0 1> 165.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 345.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 345.9
AlN (mp-661) <1 0 0> <0 1 1> 221.1
Si (mp-149) <1 1 0> <0 0 1> 296.5
GaN (mp-804) <0 0 1> <0 0 1> 247.0
GaN (mp-804) <1 1 0> <0 0 1> 345.9
GaN (mp-804) <1 1 1> <0 0 1> 247.0
CdS (mp-672) <1 0 0> <0 0 1> 197.6
Mg (mp-153) <0 0 1> <0 0 1> 247.0
C (mp-66) <1 0 0> <0 1 0> 218.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 345.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 296.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 345.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 247.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 345.9
Fe3O4 (mp-19306) <1 0 0> <1 1 -1> 143.9
TeO2 (mp-2125) <0 1 1> <0 0 1> 148.2
ZnO (mp-2133) <1 0 1> <0 1 0> 218.7
KTaO3 (mp-3614) <1 1 0> <0 1 0> 273.3
ZnO (mp-2133) <1 1 1> <0 0 1> 247.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 247.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 345.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 247.0
TiO2 (mp-2657) <1 1 1> <0 1 1> 147.4
CsI (mp-614603) <1 0 0> <0 0 1> 247.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 197.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 247.0
Al (mp-134) <1 1 0> <0 1 0> 273.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 247.0
Mg (mp-153) <1 0 1> <0 0 1> 345.9
YAlO3 (mp-3792) <1 0 1> <0 1 1> 147.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 345.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 247.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 165.2
InAs (mp-20305) <1 1 0> <1 0 1> 165.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
60 3 13 0 0 0
3 5 0 0 -1 0
13 0 11 0 1 0
0 0 0 0 0 -0
0 -1 1 0 17 0
0 0 0 -0 0 3
Compliance Tensor Sij (10-12Pa-1)
22.8 -13.3 -25.8 0 0.2 0
-13.3 223.1 14.2 0 10.8 0
-25.8 14.2 116.5 0 -3.7 0
0 0 0 4838.2 0 472.5
0.2 10.8 -3.7 0 60.7 0
0 0 0 472.5 0 359.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
44.35
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KCN (mp-676693) 0.6432 0.761 3
TlHg(AsS2)3 (mp-6096) 0.6068 0.003 4
Sb2Se3 (mp-672706) 0.4069 0.095 2
As2S3 (mp-641) 0.2857 0.000 2
AsSe (mp-542570) 0.4102 0.007 2
AsS (mp-542810) 0.4930 0.000 2
AsS (mp-556328) 0.4643 0.023 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: As Se
Final Energy/Atom
-4.0716 eV
Corrected Energy
-81.4316 eV
-81.4316 eV = -81.4316 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 29535
  • 43226
  • 2600
  • 44058
Submitted by
User remarks:
  • Laphamite
  • High pressure experimental phase
  • Arsenic selenide

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)