Navigation

HEAS Data Platform · Materials Science Database

Ag3As

Alexandria ALEX

Alex-ID: agm005488879 · Space group: Cmcm (#63)

Basic Information

Formula
Ag3As
Alex-ID
agm005488879
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.16
ų
Cell a
5.7772
Å
Cell b
5.7772
Å
Cell c
4.8039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3As
Ag
6.00 · 75.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
0.1600
eV/atom
Corrected total energy
-25.1266
eV
Raw total energy
-25.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2395
eV
DOS at Fermi level
1.6323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1314_spg63

Decomposition

As Ag

Computed at

2023-03-18 08:28:53.164270

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: agm005488879).

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 agm005488879
data_agm005488879
_cell_length_a     5.77723
_cell_length_b     5.77723
_cell_length_c     4.80387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.70854
_cell_volume       160.15703
_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 0.88542 0.11458 0.75000 1.00000
  Ag2 Ag 0.11458 0.88542 0.25000 1.00000
  Ag3 Ag 0.98952 0.63873 0.75000 1.00000
  Ag4 Ag 0.01048 0.36127 0.25000 1.00000
  Ag5 Ag 0.36127 0.01048 0.75000 1.00000
  Ag6 Ag 0.63873 0.98952 0.25000 1.00000
  As1 As 0.43196 0.56804 0.25000 1.00000
  As2 As 0.56804 0.43196 0.75000 1.00000
Get direct link