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AgAs2

Alexandria ALEX

Alex-ID: agm005477338 · Space group: Fmmm (#69)

Basic Information

Formula
AgAs2
Alex-ID
agm005477338
Elements
2
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
128.79
ų
Cell a
9.7667
Å
Cell b
7.9103
Å
Cell c
6.0621
Å
α angle
87.65
°
β angle
54.02
°
γ angle
38.33
°

Composition

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

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.1761
eV/atom
Corrected total energy
-23.2439
eV
Raw total energy
-23.2439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0734
eV
DOS at Fermi level
1.2776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_435_spg12

Decomposition

As Ag

Computed at

2023-03-18 05:26:01.275043

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: agm005477338).

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 agm005477338
data_agm005477338
_cell_length_a     9.76665
_cell_length_b     7.91031
_cell_length_c     6.06208
_cell_angle_alpha  87.64888
_cell_angle_beta   54.02263
_cell_angle_gamma  38.32850
_cell_volume       128.79103
_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 0.36874 0.63126 0.36874 1.00000
  Ag2 Ag 0.63126 0.36874 0.63126 1.00000
  As1 As 0.74141 0.95849 0.04151 1.00000
  As2 As 0.04151 0.25859 0.74141 1.00000
  As3 As 0.25859 0.04151 0.95849 1.00000
  As4 As 0.95849 0.74141 0.25859 1.00000
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