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CsCa

Alexandria ALEX

Alex-ID: agm004448664 · Space group: I4/m (#87)

Basic Information

Formula
CsCa
Alex-ID
agm004448664
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,154.50
ų
Cell a
16.4235
Å
Cell b
16.4235
Å
Cell c
4.2802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa
Cs
8.00 · 50.0%
Ca
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
0.2017
eV/atom
Corrected total energy
-19.6410
eV
Raw total energy
-19.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
21.3059
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB_2162_spg87

Decomposition

Ca Cs

Computed at

2022-05-29 15:13:22.553310

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: agm004448664).

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 agm004448664
data_agm004448664
_cell_length_a     16.42353
_cell_length_b     16.42353
_cell_length_c     4.28018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1154.50378
_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 0.37834 0.32137 0.00000 1.00000
  Cs2 Cs 0.62166 0.67863 0.00000 1.00000
  Cs3 Cs 0.67863 0.37834 0.00000 1.00000
  Cs4 Cs 0.32137 0.62166 0.00000 1.00000
  Cs5 Cs 0.87834 0.82137 0.50000 1.00000
  Cs6 Cs 0.12166 0.17863 0.50000 1.00000
  Cs7 Cs 0.17863 0.87834 0.50000 1.00000
  Cs8 Cs 0.82137 0.12166 0.50000 1.00000
  Ca1 Ca 0.43617 0.88073 0.00000 1.00000
  Ca2 Ca 0.56383 0.11927 0.00000 1.00000
  Ca3 Ca 0.11927 0.43617 0.00000 1.00000
  Ca4 Ca 0.88073 0.56383 0.00000 1.00000
  Ca5 Ca 0.93617 0.38073 0.50000 1.00000
  Ca6 Ca 0.06383 0.61927 0.50000 1.00000
  Ca7 Ca 0.61927 0.93617 0.50000 1.00000
  Ca8 Ca 0.38073 0.06383 0.50000 1.00000
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