Navigation

HEAS Data Platform · Materials Science Database

Ag2As2Se

Alexandria ALEX

Alex-ID: agm002957563 · Space group: P4/mbm (#127)

Basic Information

Formula
Ag2As2Se
Alex-ID
agm002957563
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
202.30
ų
Cell a
7.8952
Å
Cell b
7.8952
Å
Cell c
3.2454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2As2Se
As
4.00 · 40.0%
Se
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3215
eV/atom
Formation energy
0.2728
eV/atom
Corrected total energy
-34.2564
eV
Raw total energy
-34.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
4.5709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ag3AsSe3 Ag As

Computed at

2023-03-24 06:26:18.986607

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002957563).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002957563
data_agm002957563
_cell_length_a     7.89522
_cell_length_b     7.89522
_cell_length_c     3.24538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.29881
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  As1 As 0.31372 0.81372 0.00000 1.00000
  As2 As 0.81372 0.68628 0.00000 1.00000
  As3 As 0.68628 0.18628 0.00000 1.00000
  As4 As 0.18628 0.31372 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.12184 0.62184 0.50000 1.00000
  Ag2 Ag 0.62184 0.87816 0.50000 1.00000
  Ag3 Ag 0.87816 0.37816 0.50000 1.00000
  Ag4 Ag 0.37816 0.12184 0.50000 1.00000
Get direct link