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Cs

Alexandria ALEX

Alex-ID: agm002145653 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs
Alex-ID
agm002145653
Elements
1
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,422.70
ų
Cell a
10.0515
Å
Cell b
10.0507
Å
Cell c
16.2616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs
Cs
12.00 · 100.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-9.9546
eV
Raw total energy
-9.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.0576
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A_28_spg194

Decomposition

Cs

Computed at

2018-07-04 09:31:37

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: agm002145653).

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 agm002145653
data_agm002145653
_cell_length_a     10.05151
_cell_length_b     10.05074
_cell_length_c     16.26165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00252
_cell_volume       1422.70037
_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 0.66667 0.33333 0.56317 1.00000
  Cs2 Cs 0.33333 0.66667 0.06317 1.00000
  Cs3 Cs 0.33333 0.66667 0.43683 1.00000
  Cs4 Cs 0.66667 0.33333 0.93683 1.00000
  Cs5 Cs 0.82818 0.17183 0.25000 1.00000
  Cs6 Cs 0.17183 0.34365 0.75000 1.00000
  Cs7 Cs 0.65635 0.82817 0.75000 1.00000
  Cs8 Cs 0.34365 0.17183 0.25000 1.00000
  Cs9 Cs 0.00000 0.00000 0.00000 1.00000
  Cs10 Cs 0.00000 0.00000 0.50000 1.00000
  Cs11 Cs 0.17182 0.82817 0.75000 1.00000
  Cs12 Cs 0.82817 0.65635 0.25000 1.00000
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