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Cs(Al3Cu)2

Alexandria ALEX

Alex-ID: agm097643194 · Space group: P1 (#1)

Basic Information

Formula
Cs(Al3Cu)2
Alex-ID
agm097643194
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.12
ų
Cell a
4.8173
Å
Cell b
4.6646
Å
Cell c
9.9096
Å
α angle
101.75
°
β angle
101.40
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Al3Cu)2
Cs
1.00 · 11.1%
Al
6.00 · 66.7%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-31.2449
eV
Raw total energy
-31.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_262_spg71

Decomposition

Al2Cu Cs Al

Computed at

2025-04-06 17:10:23

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: agm097643194).

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 agm097643194
data_agm097643194
_cell_length_a     4.81727
_cell_length_b     4.66456
_cell_length_c     9.90965
_cell_angle_alpha  101.74610
_cell_angle_beta   101.39937
_cell_angle_gamma  94.38803
_cell_volume       212.12371
_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 0.77558 0.72709 0.37116 1.00000
  Al1 Al 0.54248 0.44756 0.91234 1.00000
  Al2 Al 0.35976 0.31682 0.61200 1.00000
  Al3 Al 0.08683 0.48379 0.04290 1.00000
  Al4 Al 0.95744 0.57990 0.75114 1.00000
  Al5 Al 0.36227 0.99582 0.03425 1.00000
  Al6 Al 0.50676 0.88466 0.73336 1.00000
  Cu1 Cu 0.83832 0.95126 0.99387 1.00000
  Cu2 Cu 0.07056 0.11310 0.79898 1.00000
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