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Cs3Al2As3

Alexandria ALEX

Alex-ID: agm005579488 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3Al2As3
Alex-ID
agm005579488
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
546.33
ų
Cell a
4.4309
Å
Cell b
8.5200
Å
Cell c
14.9875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Al2As3
Cs
6.00 · 37.5%
Al
4.00 · 25.0%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.4422
eV/atom
Corrected total energy
-55.0931
eV
Raw total energy
-55.0931
eV

Electronic Structure

Indirect band gap
0.3014
eV
Direct band gap
0.3014
eV
DOS at Fermi level
1.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_127_spg63

Decomposition

Cs3Al3As4 Cs3AlAs2

Computed at

2023-06-05 09:09:05.526565

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: agm005579488).

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 agm005579488
data_agm005579488
_cell_length_a     4.43087
_cell_length_b     8.52000
_cell_length_c     14.98745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.07165
_cell_volume       546.32834
_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 0.92314 0.84629 0.38420 1.00000
  Cs2 Cs 0.07686 0.15371 0.88420 1.00000
  Cs3 Cs 0.92314 0.84629 0.11580 1.00000
  Cs4 Cs 0.07686 0.15371 0.61580 1.00000
  Cs5 Cs 0.62195 0.24389 0.25000 1.00000
  Cs6 Cs 0.37805 0.75611 0.75000 1.00000
  Al1 Al 0.76385 0.52771 0.90882 1.00000
  Al2 Al 0.23615 0.47229 0.40882 1.00000
  Al3 Al 0.76385 0.52771 0.59118 1.00000
  Al4 Al 0.23615 0.47229 0.09118 1.00000
  As1 As 0.66416 0.32832 0.46248 1.00000
  As2 As 0.33584 0.67168 0.96248 1.00000
  As3 As 0.66416 0.32832 0.03752 1.00000
  As4 As 0.33584 0.67168 0.53752 1.00000
  As5 As 0.29179 0.58359 0.25000 1.00000
  As6 As 0.70821 0.41641 0.75000 1.00000
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