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AgAsSe

Alexandria ALEX

Alex-ID: agm005681983 · Space group: P2_1 (#4)

Basic Information

Formula
AgAsSe
Alex-ID
agm005681983
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
148.81
ų
Cell a
3.8867
Å
Cell b
4.8555
Å
Cell c
7.8892
Å
α angle
91.78
°
β angle
89.99
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAsSe
Ag
2.00 · 33.3%
As
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-22.0114
eV
Raw total energy
-22.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2334
eV
DOS at Fermi level
0.2031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4728_spg6

Decomposition

Ag3AsSe3 As

Computed at

2023-06-19 08:01:44.961272

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: agm005681983).

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 agm005681983
data_agm005681983
_cell_length_a     3.88670
_cell_length_b     4.85551
_cell_length_c     7.88922
_cell_angle_alpha  91.77941
_cell_angle_beta   89.98999
_cell_angle_gamma  90.03274
_cell_volume       148.81279
_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
  Ag1 Ag 0.37975 0.77321 0.22293 1.00000
  Ag2 Ag 0.88003 0.08512 0.01695 1.00000
  As1 As 0.73212 0.25919 0.60753 1.00000
  As2 As 0.23240 0.59977 0.63218 1.00000
  Se1 Se 0.55698 0.27499 0.30827 1.00000
  Se2 Se 0.05692 0.58358 0.93142 1.00000
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