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Ag4As5

Alexandria ALEX

Alex-ID: agm005503204 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag4As5
Alex-ID
agm005503204
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.32
ų
Cell a
7.1359
Å
Cell b
7.1359
Å
Cell c
7.1359
Å
α angle
93.68
°
β angle
93.68
°
γ angle
150.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4As5
Ag
4.00 · 44.4%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
0.2760
eV/atom
Corrected total energy
-32.1689
eV
Raw total energy
-32.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

As Ag

Computed at

2023-03-19 11:50:06.615835

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: agm005503204).

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 agm005503204
data_agm005503204
_cell_length_a     7.13592
_cell_length_b     7.13592
_cell_length_c     7.13592
_cell_angle_alpha  93.68081
_cell_angle_beta   93.68081
_cell_angle_gamma  150.64556
_cell_volume       172.31593
_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 0.33633 0.00000 0.33633 1.00000
  Ag2 Ag 0.66367 0.00000 0.66367 1.00000
  Ag3 Ag 0.00000 0.66367 0.66367 1.00000
  Ag4 Ag 0.00000 0.33633 0.33633 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.32337 0.67663 0.00000 1.00000
  As3 As 0.67663 0.32337 0.00000 1.00000
  As4 As 0.67663 0.67663 0.35326 1.00000
  As5 As 0.32337 0.32337 0.64674 1.00000
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