As2Se3

Elasticity Data ELA

MP-ID: mp-909 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

As2Se3

MP-ID

mp-909

Elements

Sites

Density

4.5732

g/cm³

Volume

561.68

Å³

Cell a

4.4907

Cell b

10.3767

Cell c

12.0540

α Angle

90.00

β Angle

90.46

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.01	5.2116	18.0	(0,1,2)
17.09	5.1884	100.0	(0,2,0)
21.06	4.2192	6.6	(1,0,-1)
21.17	4.1969	18.6	(1,0,1)
21.56	4.1212	16.3	(1,1,0)
22.75	3.9085	23.3	(1,1,-1)
22.86	3.8907	13.9	(1,1,1)
26.10	3.4137	8.2	(1,1,-2)
26.25	3.3954	23.2	(1,2,0)
26.29	3.3902	2.0	(1,1,2)
27.24	3.2734	11.2	(1,2,-1)
27.33	3.2630	9.9	(1,2,1)
28.09	3.1767	3.1	(0,2,3)
29.65	3.0134	3.3	(0,0,4)
29.72	3.0064	41.7	(1,0,-3)
29.78	3.0000	63.1	(0,3,2)
29.96	2.9823	21.4	(1,0,3)
30.13	2.9660	66.1	(1,2,-2)
30.29	2.9505	52.4	(1,2,2)
30.97	2.8876	34.0	(1,1,-3)
31.20	2.8663	75.8	(1,1,3)
32.68	2.7402	10.1	(1,3,0)
33.57	2.6692	5.8	(1,3,1)
34.21	2.6214	21.4	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.13948

eV/atom

Energy/atom

-14.60943

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6094

eV/atom

Volume/atom

28.08

Å³

c/a Ratio

2.6842

Electronic Properties

Metallic

Non-metal

Band Gap

1.442

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

7.518

GPa

G_VRH

4.430

GPa

Young's Modulus E

11.108

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.697

Vickers Hardness Est.

0.000

GPa

Ductility

Ductile

Anisotropy

53.942

Lame λ

4.565

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

53.9420

Homogeneous Poisson ν

0.2540

Homogeneity

0.2540

Related Tasks

Related computation task IDs (6)

aaacmxav aaadnpyv aaadtjxv aaaekyre aaaetspb aaafryce

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-909

Reference Citation

The crystal structure and related material properties of As2Se3 were obtained from the Materials Project database (MP-ID: mp-909, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_As2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49068397
_cell_length_b   10.37672095
_cell_length_c   12.05402148
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.46318073
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Se3
_chemical_formula_sum   'As8 Se12'
_cell_volume   561.68186284
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  As  As0  1  0.11697537  0.80261700  0.73662783  1.0
  As  As1  1  0.38302463  0.30261700  0.76337217  1.0
  As  As2  1  0.88302463  0.19738300  0.26337217  1.0
  As  As3  1  0.61697537  0.69738300  0.23662783  1.0
  As  As4  1  0.62391689  0.67809965  0.51506356  1.0
  As  As5  1  0.87608311  0.17809965  0.98493644  1.0
  As  As6  1  0.37608311  0.32190035  0.48493644  1.0
  As  As7  1  0.12391689  0.82190035  0.01506356  1.0
  Se  Se8  1  0.46800765  0.87574766  0.59910048  1.0
  Se  Se9  1  0.03199235  0.37574766  0.90089952  1.0
  Se  Se10  1  0.53199235  0.12425234  0.40089952  1.0
  Se  Se11  1  0.96800765  0.62425234  0.09910048  1.0
  Se  Se12  1  0.97012508  0.59961726  0.65582367  1.0
  Se  Se13  1  0.52987492  0.09961726  0.84417633  1.0
  Se  Se14  1  0.02987492  0.40038274  0.34417633  1.0
  Se  Se15  1  0.47012508  0.90038274  0.15582367  1.0
  Se  Se16  1  0.42906442  0.70641442  0.88043046  1.0
  Se  Se17  1  0.07093558  0.20641442  0.61956954  1.0
  Se  Se18  1  0.57093558  0.29358558  0.11956954  1.0
  Se  Se19  1  0.92906442  0.79358558  0.38043046  1.0

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