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Al4Ag3As4

Alexandria ALEX

Alex-ID: agm009014794 · Space group: Immm (#71)

Basic Information

Formula
Al4Ag3As4
Alex-ID
agm009014794
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.37
ų
Cell a
14.4133
Å
Cell b
14.4133
Å
Cell c
14.4133
Å
α angle
164.57
°
β angle
162.05
°
γ angle
23.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Ag3As4
Al
4.00 · 36.4%
Ag
3.00 · 27.3%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4641
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-40.9351
eV
Raw total energy
-40.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ag AlAs

Computed at

2024-06-24 11:54:16.860289

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: agm009014794).

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 agm009014794
data_agm009014794
_cell_length_a     14.41332
_cell_length_b     14.41332
_cell_length_c     14.41332
_cell_angle_alpha  164.57258
_cell_angle_beta   162.05373
_cell_angle_gamma  23.74963
_cell_volume       245.37468
_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
  Al1 Al 0.75702 0.75702 0.00000 1.00000
  Al2 Al 0.39254 0.89254 0.50000 1.00000
  Al3 Al 0.60746 0.10746 0.50000 1.00000
  Al4 Al 0.24298 0.24298 0.00000 1.00000
  Ag1 Ag 0.10255 0.60255 0.50000 1.00000
  Ag2 Ag 0.89745 0.39745 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  As1 As 0.69936 0.19936 0.50000 1.00000
  As2 As 0.55258 0.55258 0.00000 1.00000
  As3 As 0.44742 0.44742 0.00000 1.00000
  As4 As 0.30064 0.80064 0.50000 1.00000
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