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Ag3As4

Alexandria ALEX

Alex-ID: agm005485608 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag3As4
Alex-ID
agm005485608
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.88
ų
Cell a
10.4593
Å
Cell b
10.4593
Å
Cell c
10.4593
Å
α angle
159.61
°
β angle
159.61
°
γ angle
29.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3As4
Ag
3.00 · 42.9%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.2427
eV/atom
Corrected total energy
-25.4529
eV
Raw total energy
-25.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

As Ag

Computed at

2023-03-17 22:34:05.134283

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: agm005485608).

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 agm005485608
data_agm005485608
_cell_length_a     10.45934
_cell_length_b     10.45934
_cell_length_c     10.45934
_cell_angle_alpha  159.60550
_cell_angle_beta   159.60550
_cell_angle_gamma  28.99868
_cell_volume       138.88217
_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 0.27965 0.27965 0.00000 1.00000
  Ag3 Ag 0.72035 0.72035 0.00000 1.00000
  As1 As 0.13724 0.13724 0.00000 1.00000
  As2 As 0.86276 0.86276 0.00000 1.00000
  As3 As 0.41163 0.41163 0.00000 1.00000
  As4 As 0.58837 0.58837 0.00000 1.00000
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