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AgAs2

Alexandria ALEX

Alex-ID: agm005509343 · Space group: Pnma (#62)

Basic Information

Formula
AgAs2
Alex-ID
agm005509343
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
253.80
ų
Cell a
5.3320
Å
Cell b
6.7871
Å
Cell c
7.0133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAs2
As
8.00 · 66.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
0.1408
eV/atom
Corrected total energy
-46.9114
eV
Raw total energy
-46.9114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
3.3871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_313_spg62

Decomposition

As Ag

Computed at

2023-03-20 16:04:16

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: agm005509343).

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 agm005509343
data_agm005509343
_cell_length_a     5.33196
_cell_length_b     6.78710
_cell_length_c     7.01329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.80074
_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
  As1 As 0.25000 0.06420 0.85817 1.00000
  As2 As 0.75000 0.43580 0.35817 1.00000
  As3 As 0.25000 0.56420 0.64183 1.00000
  As4 As 0.75000 0.93580 0.14183 1.00000
  As5 As 0.25000 0.31658 0.38299 1.00000
  As6 As 0.75000 0.18342 0.88299 1.00000
  As7 As 0.25000 0.81658 0.11701 1.00000
  As8 As 0.75000 0.68342 0.61701 1.00000
  Ag1 Ag 0.25000 0.92703 0.49124 1.00000
  Ag2 Ag 0.75000 0.57297 0.99124 1.00000
  Ag3 Ag 0.25000 0.42703 0.00876 1.00000
  Ag4 Ag 0.75000 0.07297 0.50876 1.00000
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