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Cs

Alexandria ALEX

Alex-ID: agm007935751 · Space group: Cmce (#64)

Basic Information

Formula
Cs
Alex-ID
agm007935751
Elements
1
Sites
10
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,240.90
ų
Cell a
9.0999
Å
Cell b
9.1116
Å
Cell c
15.9329
Å
α angle
89.91
°
β angle
89.90
°
γ angle
69.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs
Cs
10.00 · 100.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-8.0899
eV
Raw total energy
-8.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.1937
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A_910_spg64

Decomposition

Cs

Computed at

2025-01-14 17:09:16

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: agm007935751).

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 agm007935751
data_agm007935751
_cell_length_a     9.09994
_cell_length_b     9.11158
_cell_length_c     15.93292
_cell_angle_alpha  89.90894
_cell_angle_beta   89.90369
_cell_angle_gamma  69.93632
_cell_volume       1240.89912
_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 0.15174 0.14964 0.43586 1.00000
  Cs2 Cs 0.84902 0.84951 0.56445 1.00000
  Cs3 Cs 0.34925 0.34944 0.93567 1.00000
  Cs4 Cs 0.64995 0.65143 0.06449 1.00000
  Cs5 Cs 0.49978 0.50002 0.50002 1.00000
  Cs6 Cs 0.99972 0.99998 0.99973 1.00000
  Cs7 Cs 0.12285 0.62404 0.25036 1.00000
  Cs8 Cs 0.37693 0.87599 0.75027 1.00000
  Cs9 Cs 0.62411 0.12472 0.24991 1.00000
  Cs10 Cs 0.87666 0.37523 0.74923 1.00000
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