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Cs

Alexandria ALEX

Alex-ID: agm010196863 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs
Alex-ID
agm010196863
Elements
1
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
598.20
ų
Cell a
9.4700
Å
Cell b
9.4700
Å
Cell c
9.4700
Å
α angle
100.85
°
β angle
100.85
°
γ angle
128.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs
Cs
5.00 · 100.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-4.0873
eV
Raw total energy
-4.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_922_spg71

Decomposition

Cs

Computed at

2024-04-21 15:40:57.576296

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: agm010196863).

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 agm010196863
data_agm010196863
_cell_length_a     9.46997
_cell_length_b     9.46997
_cell_length_c     9.46997
_cell_angle_alpha  100.84905
_cell_angle_beta   100.84905
_cell_angle_gamma  128.57626
_cell_volume       598.20268
_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 0.79359 0.50000 0.29359 1.00000
  Cs2 Cs 0.20641 0.50000 0.70641 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.20641 0.70641 1.00000
  Cs5 Cs 0.50000 0.79359 0.29359 1.00000
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