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Ag3AsSe4

Alexandria ALEX

Alex-ID: agm017366217 · Space group: I-42m (#121)

Basic Information

Formula
Ag3AsSe4
Alex-ID
agm017366217
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
215.76
ų
Cell a
7.2802
Å
Cell b
7.2802
Å
Cell c
7.2802
Å
α angle
130.87
°
β angle
130.87
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3AsSe4
Ag
3.00 · 37.5%
As
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.0664
eV/atom
Corrected total energy
-27.6969
eV
Raw total energy
-27.6969
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.3106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_0_spg71

Decomposition

Ag3AsSe3 Se

Computed at

2024-09-25 13:12:03.514776

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: agm017366217).

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 agm017366217
data_agm017366217
_cell_length_a     7.28020
_cell_length_b     7.28020
_cell_length_c     7.28020
_cell_angle_alpha  130.87328
_cell_angle_beta   130.87328
_cell_angle_gamma  72.01448
_cell_volume       215.75783
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Ag3 Ag 0.25000 0.75000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.38910 0.38910 0.54006 1.00000
  Se2 Se 0.84905 0.84905 0.45994 1.00000
  Se3 Se 0.61090 0.15095 0.00000 1.00000
  Se4 Se 0.15095 0.61090 0.00000 1.00000
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