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Cs2Cd5As4

Alexandria ALEX

Alex-ID: agm005666384 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Cd5As4
Alex-ID
agm005666384
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
338.49
ų
Cell a
6.7051
Å
Cell b
7.6630
Å
Cell c
8.0568
Å
α angle
79.51
°
β angle
65.41
°
γ angle
64.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd5As4
Cs
2.00 · 18.2%
Cd
5.00 · 45.5%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.1626
eV/atom
Corrected total energy
-26.7171
eV
Raw total energy
-26.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
5.2888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

CsCdAs CsCd4As3

Computed at

2023-06-21 09:58:16.239586

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: agm005666384).

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 agm005666384
data_agm005666384
_cell_length_a     6.70510
_cell_length_b     7.66301
_cell_length_c     8.05679
_cell_angle_alpha  79.51085
_cell_angle_beta   65.41045
_cell_angle_gamma  64.05568
_cell_volume       338.48975
_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 0.84084 0.00000 0.31832 1.00000
  Cs2 Cs 0.15916 0.00000 0.68168 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.25000 0.50000 0.50000 1.00000
  Cd5 Cd 0.75000 0.50000 0.50000 1.00000
  As1 As 0.47514 0.30497 0.74476 1.00000
  As2 As 0.52486 0.69503 0.25524 1.00000
  As3 As 0.21989 0.30497 0.25524 1.00000
  As4 As 0.78011 0.69503 0.74476 1.00000
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