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CeCdAsN

Alexandria ALEX

Alex-ID: agm018945940 · Space group: R-3m (#166)

Basic Information

Formula
CeCdAsN
Alex-ID
agm018945940
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.72
ų
Cell a
11.1352
Å
Cell b
11.1352
Å
Cell c
11.1352
Å
α angle
21.58
°
β angle
21.58
°
γ angle
21.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCdAsN
Ce
2.00 · 25.0%
Cd
2.00 · 25.0%
As
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.9628
eV/atom
Corrected total energy
-46.6210
eV
Raw total energy
-46.6209
eV

Electronic Structure

Indirect band gap
0.2279
eV
Direct band gap
0.2861
eV
DOS at Fermi level
0.0354
Total magnetisation
0.2613
μB

Additional Information

Prototype ID

ABCD_1543_spg166

Decomposition

CeAsN Cd

Computed at

2024-10-29 22:31:53.330207

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: agm018945940).

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 agm018945940
data_agm018945940
_cell_length_a     11.13522
_cell_length_b     11.13522
_cell_length_c     11.13522
_cell_angle_alpha  21.58395
_cell_angle_beta   21.58395
_cell_angle_gamma  21.58395
_cell_volume       163.72161
_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
  Ce1 Ce 0.12549 0.12549 0.12549 1.00000
  Ce2 Ce 0.87451 0.87451 0.87451 1.00000
  Cd1 Cd 0.69610 0.69610 0.69610 1.00000
  Cd2 Cd 0.30390 0.30390 0.30390 1.00000
  As1 As 0.60424 0.60424 0.60424 1.00000
  As2 As 0.39576 0.39576 0.39576 1.00000
  N1 N 0.80792 0.80792 0.80792 1.00000
  N2 N 0.19208 0.19208 0.19208 1.00000
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