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CsCu

Alexandria ALEX

Alex-ID: agm004445796 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CsCu
Alex-ID
agm004445796
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,405.81
ų
Cell a
8.5378
Å
Cell b
11.6339
Å
Cell c
14.1532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu
Cs
16.00 · 50.0%
Cu
16.00 · 50.0%

Energy & Stability

Energy above hull
0.4761
eV/atom
Formation energy
0.4761
eV/atom
Corrected total energy
-65.0266
eV
Raw total energy
-65.0266
eV

Electronic Structure

Indirect band gap
0.1335
eV
Direct band gap
0.1335
eV
DOS at Fermi level
3.1455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2228_spg70

Decomposition

Cu Cs

Computed at

2022-06-02 14:31:39.598279

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: agm004445796).

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 agm004445796
data_agm004445796
_cell_length_a     8.53780
_cell_length_b     11.63391
_cell_length_c     14.15323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1405.81204
_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 0.00000 0.78892 0.00000 1.00000
  Cs2 Cs 0.00000 0.21108 0.00000 1.00000
  Cs3 Cs 0.25000 0.96108 0.25000 1.00000
  Cs4 Cs 0.25000 0.53892 0.25000 1.00000
  Cs5 Cs 0.00000 0.28892 0.50000 1.00000
  Cs6 Cs 0.00000 0.71108 0.50000 1.00000
  Cs7 Cs 0.25000 0.46108 0.75000 1.00000
  Cs8 Cs 0.25000 0.03892 0.75000 1.00000
  Cs9 Cs 0.50000 0.78892 0.50000 1.00000
  Cs10 Cs 0.50000 0.21108 0.50000 1.00000
  Cs11 Cs 0.75000 0.96108 0.75000 1.00000
  Cs12 Cs 0.75000 0.53892 0.75000 1.00000
  Cs13 Cs 0.50000 0.28892 0.00000 1.00000
  Cs14 Cs 0.50000 0.71108 0.00000 1.00000
  Cs15 Cs 0.75000 0.46108 0.25000 1.00000
  Cs16 Cs 0.75000 0.03892 0.25000 1.00000
  Cu1 Cu 0.35562 0.00000 0.00000 1.00000
  Cu2 Cu 0.64438 0.00000 0.00000 1.00000
  Cu3 Cu 0.89438 0.75000 0.25000 1.00000
  Cu4 Cu 0.60562 0.75000 0.25000 1.00000
  Cu5 Cu 0.35562 0.50000 0.50000 1.00000
  Cu6 Cu 0.64438 0.50000 0.50000 1.00000
  Cu7 Cu 0.89438 0.25000 0.75000 1.00000
  Cu8 Cu 0.60562 0.25000 0.75000 1.00000
  Cu9 Cu 0.85562 0.00000 0.50000 1.00000
  Cu10 Cu 0.14438 0.00000 0.50000 1.00000
  Cu11 Cu 0.39438 0.75000 0.75000 1.00000
  Cu12 Cu 0.10562 0.75000 0.75000 1.00000
  Cu13 Cu 0.85562 0.50000 0.00000 1.00000
  Cu14 Cu 0.14438 0.50000 0.00000 1.00000
  Cu15 Cu 0.39438 0.25000 0.25000 1.00000
  Cu16 Cu 0.10562 0.25000 0.25000 1.00000
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