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Cs

Alexandria ALEX

Alex-ID: agm002145652 · Space group: Fddd (#70)

Basic Information

Formula
Cs
Alex-ID
agm002145652
Elements
1
Sites
4
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
481.80
ų
Cell a
5.2601
Å
Cell b
9.9072
Å
Cell c
9.9436
Å
α angle
85.97
°
β angle
74.66
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs
Cs
4.00 · 100.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-3.1937
eV
Raw total energy
-3.1937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.4860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_33_spg70

Decomposition

Cs

Computed at

2018-05-16 19:05:39

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: agm002145652).

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 agm002145652
data_agm002145652
_cell_length_a     5.26006
_cell_length_b     9.90725
_cell_length_c     9.94358
_cell_angle_alpha  85.97371
_cell_angle_beta   74.66305
_cell_angle_gamma  74.60541
_cell_volume       481.80220
_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 0.61933 0.76134 0.50000 1.00000
  Cs2 Cs 0.63067 0.73866 0.00000 1.00000
  Cs3 Cs 0.88067 0.23866 0.50000 1.00000
  Cs4 Cs 0.36933 0.26134 0.00000 1.00000
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