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Cd3As5

Alexandria ALEX

Alex-ID: agm005490675 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Cd3As5
Alex-ID
agm005490675
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.68
ų
Cell a
5.7975
Å
Cell b
5.7975
Å
Cell c
5.1685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3As5
Cd
3.00 · 37.5%
As
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3629
eV/atom
Formation energy
0.2749
eV/atom
Corrected total energy
-23.8194
eV
Raw total energy
-23.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_153_spg65

Decomposition

CdAs2 Cd3As2

Computed at

2023-03-18 08:24:58.607496

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: agm005490675).

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 agm005490675
data_agm005490675
_cell_length_a     5.79746
_cell_length_b     5.79746
_cell_length_c     5.16849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.08918
_cell_volume       173.68452
_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
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.68334 0.31666 0.50000 1.00000
  Cd3 Cd 0.31666 0.68334 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  As4 As 0.15381 0.15381 0.50000 1.00000
  As5 As 0.84619 0.84619 0.50000 1.00000
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