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CsAl2O

Alexandria ALEX

Alex-ID: agm002872092 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsAl2O
Alex-ID
agm002872092
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
201.14
ų
Cell a
6.3959
Å
Cell b
6.3959
Å
Cell c
6.6806
Å
α angle
61.40
°
β angle
61.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl2O
Cs
2.00 · 25.0%
Al
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0674
eV/atom
Formation energy
-0.3634
eV/atom
Corrected total energy
-29.5183
eV
Raw total energy
-28.1137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

CsAlO2 Cs Al

Computed at

2016-01-13 20:56:08

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: agm002872092).

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 agm002872092
data_agm002872092
_cell_length_a     6.39591
_cell_length_b     6.39591
_cell_length_c     6.68061
_cell_angle_alpha  61.39999
_cell_angle_beta   61.39999
_cell_angle_gamma  90.00000
_cell_volume       201.14198
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.37572 0.12500 0.25000 1.00000
  Al2 Al 0.37428 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.62428 0.75000 1.00000
  Al4 Al 0.87500 0.62572 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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