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Cs2Cd6Ni

Alexandria ALEX

Alex-ID: agm097110602 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs2Cd6Ni
Alex-ID
agm097110602
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
305.14
ų
Cell a
5.2729
Å
Cell b
5.2729
Å
Cell c
10.9750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd6Ni
Cs
2.00 · 22.2%
Cd
6.00 · 66.7%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.0939
eV/atom
Corrected total energy
-12.1929
eV
Raw total energy
-12.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
5.0381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Cs3Cd8 CsCd11 Ni

Computed at

2025-04-07 02:30:40

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: agm097110602).

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 agm097110602
data_agm097110602
_cell_length_a     5.27290
_cell_length_b     5.27290
_cell_length_c     10.97501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.14401
_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 0.50000 0.50000 0.75266 1.00000
  Cs2 Cs 0.50000 0.50000 0.24734 1.00000
  Cd1 Cd 0.00000 0.00000 0.76292 1.00000
  Cd2 Cd 0.00000 0.00000 0.23708 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.00000 0.50000 0.00000 1.00000
  Cd6 Cd 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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