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CsAl

Alexandria ALEX

Alex-ID: agm005491403 · Space group: Pnma (#62)

Basic Information

Formula
CsAl
Alex-ID
agm005491403
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
386.29
ų
Cell a
4.7604
Å
Cell b
7.1433
Å
Cell c
11.3597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl
Cs
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
0.2132
eV/atom
Corrected total energy
-16.7020
eV
Raw total energy
-16.7020
eV

Electronic Structure

Indirect band gap
0.0571
eV
Direct band gap
0.0571
eV
DOS at Fermi level
2.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_69_spg62

Decomposition

Al Cs

Computed at

2023-03-18 08:08:31.634360

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: agm005491403).

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 agm005491403
data_agm005491403
_cell_length_a     4.76038
_cell_length_b     7.14332
_cell_length_c     11.35971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.28600
_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 0.25000 0.44261 0.67186 1.00000
  Cs2 Cs 0.25000 0.05739 0.17186 1.00000
  Cs3 Cs 0.75000 0.55739 0.32814 1.00000
  Cs4 Cs 0.75000 0.94261 0.82814 1.00000
  Al1 Al 0.25000 0.55617 0.01441 1.00000
  Al2 Al 0.25000 0.94383 0.51441 1.00000
  Al3 Al 0.75000 0.44383 0.98559 1.00000
  Al4 Al 0.75000 0.05617 0.48559 1.00000
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