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Cs4CO4

Alexandria ALEX

Alex-ID: agm005247572 · Space group: I-42m (#121)

Basic Information

Formula
Cs4CO4
Alex-ID
agm005247572
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
339.05
ų
Cell a
8.4700
Å
Cell b
8.4700
Å
Cell c
8.4700
Å
α angle
95.45
°
β angle
95.45
°
γ angle
144.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4CO4
Cs
4.00 · 44.4%
C
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-1.5768
eV/atom
Corrected total energy
-46.6736
eV
Raw total energy
-43.8645
eV

Electronic Structure

Indirect band gap
0.7125
eV
Direct band gap
0.7949
eV
DOS at Fermi level
-0.4395
Total magnetisation
0.1195
μB

Additional Information

Prototype ID

AB4C4_245_spg121

Decomposition

Cs2O Cs2CO3

Computed at

2023-04-21 03:27:41.373557

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: agm005247572).

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 agm005247572
data_agm005247572
_cell_length_a     8.47001
_cell_length_b     8.47001
_cell_length_c     8.47001
_cell_angle_alpha  95.45370
_cell_angle_beta   95.45370
_cell_angle_gamma  144.08785
_cell_volume       339.05269
_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 0.98991 0.98991 0.30158 1.00000
  Cs2 Cs 0.01009 0.31167 0.00000 1.00000
  Cs3 Cs 0.68833 0.68833 0.69842 1.00000
  Cs4 Cs 0.31167 0.01009 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  O1 O 0.73124 0.58534 0.00000 1.00000
  O2 O 0.26876 0.26876 0.85410 1.00000
  O3 O 0.41466 0.41466 0.14590 1.00000
  O4 O 0.58534 0.73124 0.00000 1.00000
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