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CsAgAs

Alexandria ALEX

Alex-ID: agm005658152 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
CsAgAs
Alex-ID
agm005658152
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
215.94
ų
Cell a
4.7741
Å
Cell b
7.2451
Å
Cell c
7.2451
Å
α angle
70.31
°
β angle
70.76
°
γ angle
70.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgAs
Cs
2.00 · 33.3%
Ag
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-18.1025
eV
Raw total energy
-18.1025
eV

Electronic Structure

Indirect band gap
0.3612
eV
Direct band gap
0.4611
eV
DOS at Fermi level
0.1322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7349_spg46

Decomposition

Cs2As3 Cs3Ag3As2 Ag

Computed at

2023-06-19 07:57:34.447220

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: agm005658152).

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 agm005658152
data_agm005658152
_cell_length_a     4.77413
_cell_length_b     7.24515
_cell_length_c     7.24515
_cell_angle_alpha  70.30737
_cell_angle_beta   70.76333
_cell_angle_gamma  70.76333
_cell_volume       215.94276
_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
  Cs1 Cs 0.92655 0.57345 0.57345 1.00000
  Cs2 Cs 0.01166 0.98834 0.98834 1.00000
  Ag1 Ag 0.25106 0.07087 0.42701 1.00000
  Ag2 Ag 0.25106 0.42701 0.07087 1.00000
  As1 As 0.67612 0.48014 0.16762 1.00000
  As2 As 0.67612 0.16762 0.48014 1.00000
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