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Cs2Na5Cd4

Alexandria ALEX

Alex-ID: agm005662942 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Na5Cd4
Alex-ID
agm005662942
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.53
ų
Cell a
7.2398
Å
Cell b
8.8744
Å
Cell c
8.8578
Å
α angle
70.46
°
β angle
65.88
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na5Cd4
Cs
2.00 · 18.2%
Na
5.00 · 45.5%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.0213
eV/atom
Corrected total energy
-12.2370
eV
Raw total energy
-12.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_0_spg12

Decomposition

Na6Cd7 Cs Na

Computed at

2023-06-22 05:06:22.576083

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: agm005662942).

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 agm005662942
data_agm005662942
_cell_length_a     7.23975
_cell_length_b     8.87440
_cell_length_c     8.85785
_cell_angle_alpha  70.45995
_cell_angle_beta   65.87910
_cell_angle_gamma  65.92697
_cell_volume       464.52570
_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 0.27910 0.78614 0.65565 1.00000
  Cs2 Cs 0.72090 0.21386 0.34435 1.00000
  Na1 Na 0.19591 0.25054 0.85238 1.00000
  Na2 Na 0.80409 0.74946 0.14762 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.70117 0.25054 0.85238 1.00000
  Na5 Na 0.29883 0.74946 0.14762 1.00000
  Cd1 Cd 0.38119 0.06930 0.16833 1.00000
  Cd2 Cd 0.61881 0.93070 0.83167 1.00000
  Cd3 Cd 0.77293 0.56471 0.88943 1.00000
  Cd4 Cd 0.22707 0.43529 0.11057 1.00000
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