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Ce(CdAs)2

Alexandria ALEX

Alex-ID: agm002198293 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ce(CdAs)2
Alex-ID
agm002198293
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
125.45
ų
Cell a
4.5609
Å
Cell b
4.5609
Å
Cell c
6.9635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CdAs)2
As
2.00 · 40.0%
Ce
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.5106
eV/atom
Corrected total energy
-19.6329
eV
Raw total energy
-19.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
7.7558
Total magnetisation
1.3796
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

Ce3As4 Cd3As2 Cd

Computed at

2018-06-25 13:20:37

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: agm002198293).

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 agm002198293
data_agm002198293
_cell_length_a     4.56091
_cell_length_b     4.56091
_cell_length_c     6.96353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.44770
_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
  As1 As 0.66667 0.33333 0.75972 1.00000
  As2 As 0.33333 0.66667 0.24028 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66667 0.33333 0.35232 1.00000
  Cd2 Cd 0.33333 0.66667 0.64768 1.00000
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