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Cs9AlO4

Alexandria ALEX

Alex-ID: agm005289337 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Cs9AlO4
Alex-ID
agm005289337
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,540.85
ų
Cell a
12.7195
Å
Cell b
12.7195
Å
Cell c
12.7195
Å
α angle
104.33
°
β angle
104.33
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs9AlO4
Cs
18.00 · 64.3%
Al
2.00 · 7.1%
O
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3981
eV/atom
Corrected total energy
-101.7180
eV
Raw total energy
-96.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.4598
Total magnetisation
0.0810
μB

Additional Information

Prototype ID

AB4C9_13_spg140

Decomposition

Cs9AlO4

Computed at

2023-05-03 10:27:31.990581

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: agm005289337).

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 agm005289337
data_agm005289337
_cell_length_a     12.71948
_cell_length_b     12.71948
_cell_length_c     12.71948
_cell_angle_alpha  104.33490
_cell_angle_beta   104.33490
_cell_angle_gamma  120.31950
_cell_volume       1540.84618
_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 0.58111 0.08111 0.66222 1.00000
  Cs2 Cs 0.41889 0.91889 0.33778 1.00000
  Cs3 Cs 0.08111 0.41889 0.50000 1.00000
  Cs4 Cs 0.91889 0.58111 0.50000 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Cs6 Cs 0.50000 0.50000 0.00000 1.00000
  Cs7 Cs 0.52507 0.25000 0.27507 1.00000
  Cs8 Cs 0.97493 0.25000 0.72493 1.00000
  Cs9 Cs 0.25000 0.97493 0.72493 1.00000
  Cs10 Cs 0.25000 0.52507 0.27507 1.00000
  Cs11 Cs 0.47493 0.75000 0.72493 1.00000
  Cs12 Cs 0.02507 0.75000 0.27507 1.00000
  Cs13 Cs 0.75000 0.02507 0.27507 1.00000
  Cs14 Cs 0.75000 0.47493 0.72493 1.00000
  Cs15 Cs 0.16245 0.66245 0.82489 1.00000
  Cs16 Cs 0.83755 0.33755 0.17511 1.00000
  Cs17 Cs 0.66245 0.83755 0.50000 1.00000
  Cs18 Cs 0.33755 0.16245 0.50000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  O1 O 0.23122 0.73122 0.63320 1.00000
  O2 O 0.09802 0.59802 0.36680 1.00000
  O3 O 0.40198 0.76878 0.50000 1.00000
  O4 O 0.26878 0.90198 0.50000 1.00000
  O5 O 0.76878 0.26878 0.36680 1.00000
  O6 O 0.90198 0.40198 0.63320 1.00000
  O7 O 0.73122 0.09802 0.50000 1.00000
  O8 O 0.59802 0.23122 0.50000 1.00000
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