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AgAs2

Alexandria ALEX

Alex-ID: agm005434072 · Space group: Pnnm (#58)

Basic Information

Formula
AgAs2
Alex-ID
agm005434072
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
137.05
ų
Cell a
3.8517
Å
Cell b
4.5842
Å
Cell c
7.7618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAs2
Ag
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.1588
eV/atom
Corrected total energy
-23.3479
eV
Raw total energy
-23.3479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_258_spg58

Decomposition

As Ag

Computed at

2023-03-18 05:22:51.696854

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: agm005434072).

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 agm005434072
data_agm005434072
_cell_length_a     3.85169
_cell_length_b     4.58419
_cell_length_c     7.76183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.04993
_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 0.50000 0.50000 0.50000 1.00000
  As1 As 0.76449 0.00000 0.39039 1.00000
  As2 As 0.23551 0.00000 0.60961 1.00000
  As3 As 0.26449 0.50000 0.10961 1.00000
  As4 As 0.73551 0.50000 0.89039 1.00000
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