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Cs(Ca2Al)4

Alexandria ALEX

Alex-ID: agm098091829 · Space group: P1 (#1)

Basic Information

Formula
Cs(Ca2Al)4
Alex-ID
agm098091829
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
458.06
ų
Cell a
4.5984
Å
Cell b
9.9664
Å
Cell c
11.1190
Å
α angle
64.01
°
β angle
90.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Ca2Al)4
Cs
1.00 · 7.7%
Ca
8.00 · 61.5%
Al
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.0563
eV/atom
Corrected total energy
-32.5874
eV
Raw total energy
-32.5874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4085
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_1509_spg8

Decomposition

Ca8Al3 Cs CaAl2

Computed at

2025-06-02 03:49:44

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: agm098091829).

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 agm098091829
data_agm098091829
_cell_length_a     4.59845
_cell_length_b     9.96642
_cell_length_c     11.11898
_cell_angle_alpha  64.01176
_cell_angle_beta   90.01950
_cell_angle_gamma  89.98935
_cell_volume       458.05612
_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 0.22110 0.96147 0.99921 1.00000
  Ca1 Ca 0.18901 0.27939 0.15050 1.00000
  Ca2 Ca 0.18732 0.58618 0.27484 1.00000
  Ca3 Ca 0.19046 0.67607 0.60274 1.00000
  Ca4 Ca 0.18803 0.28152 0.63661 1.00000
  Ca5 Ca 0.69212 0.91721 0.35410 1.00000
  Ca6 Ca 0.68925 0.27182 0.39954 1.00000
  Ca7 Ca 0.69071 0.42007 0.85120 1.00000
  Ca8 Ca 0.69264 0.86708 0.73306 1.00000
  Al1 Al 0.68977 0.55043 0.07302 1.00000
  Al2 Al 0.18996 0.61507 0.92403 1.00000
  Al3 Al 0.68901 0.53699 0.50213 1.00000
  Al4 Al 0.19064 0.03670 0.49902 1.00000
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