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CaAc(CeCd2)2

Alexandria ALEX

Alex-ID: agm035637774 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaAc(CeCd2)2
Alex-ID
agm035637774
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
238.20
ų
Cell a
9.5976
Å
Cell b
9.5976
Å
Cell c
9.5976
Å
α angle
33.37
°
β angle
33.37
°
γ angle
33.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(CeCd2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Ce
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-23.2660
eV
Raw total energy
-23.2660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8264
Total magnetisation
2.8973
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

CaAcCd2 Ce2Cd3 Ce

Computed at

2025-06-30 20:30:28

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: agm035637774).

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 agm035637774
data_agm035637774
_cell_length_a     9.59755
_cell_length_b     9.59755
_cell_length_c     9.59755
_cell_angle_alpha  33.37277
_cell_angle_beta   33.37277
_cell_angle_gamma  33.37277
_cell_volume       238.20499
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.25080 0.25080 0.25080 1.00000
  Ce2 Ce 0.74920 0.74920 0.74920 1.00000
  Cd1 Cd 0.62746 0.62746 0.62746 1.00000
  Cd2 Cd 0.12088 0.12088 0.12088 1.00000
  Cd3 Cd 0.87912 0.87912 0.87912 1.00000
  Cd4 Cd 0.37254 0.37254 0.37254 1.00000
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