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CsCd2Cu

Alexandria ALEX

Alex-ID: agm002822975 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CsCd2Cu
Alex-ID
agm002822975
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
320.23
ų
Cell a
6.2102
Å
Cell b
6.2102
Å
Cell c
9.3929
Å
α angle
70.70
°
β angle
70.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2Cu
Cs
2.00 · 25.0%
Cu
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
0.1668
eV/atom
Corrected total energy
-12.3923
eV
Raw total energy
-12.3923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
0.1809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs3Cd2 Cs3Cd8 Cu

Computed at

2016-10-29 15:54:18

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: agm002822975).

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 agm002822975
data_agm002822975
_cell_length_a     6.21022
_cell_length_b     6.21022
_cell_length_c     9.39294
_cell_angle_alpha  70.69607
_cell_angle_beta   70.69607
_cell_angle_gamma  90.00000
_cell_volume       320.22947
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.37451 0.12500 0.25000 1.00000
  Cd2 Cd 0.37549 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.62549 0.75000 1.00000
  Cd4 Cd 0.87500 0.62451 0.75000 1.00000
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