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Ce2Mg12Cd5

Alexandria ALEX

Alex-ID: agm005677358 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2Mg12Cd5
Alex-ID
agm005677358
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
446.67
ų
Cell a
7.7061
Å
Cell b
7.7061
Å
Cell c
7.7061
Å
α angle
82.45
°
β angle
82.45
°
γ angle
82.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg12Cd5
Ce
2.00 · 10.5%
Mg
12.00 · 63.2%
Cd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-37.3504
eV
Raw total energy
-37.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1222
Total magnetisation
2.2402
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Mg3Cd CeMgCd2 Mg

Computed at

2023-06-25 23:04:56.390537

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: agm005677358).

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 agm005677358
data_agm005677358
_cell_length_a     7.70605
_cell_length_b     7.70605
_cell_length_c     7.70605
_cell_angle_alpha  82.45247
_cell_angle_beta   82.45247
_cell_angle_gamma  82.45248
_cell_volume       446.67418
_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 0.66966 0.66966 0.66966 1.00000
  Ce2 Ce 0.33034 0.33034 0.33034 1.00000
  Mg1 Mg 0.30264 0.69736 1.00000 1.00000
  Mg2 Mg 0.69736 0.00000 0.30264 1.00000
  Mg3 Mg 1.00000 0.30264 0.69736 1.00000
  Mg4 Mg 0.69736 0.30264 0.00000 1.00000
  Mg5 Mg 0.30264 1.00000 0.69736 1.00000
  Mg6 Mg 0.00000 0.69736 0.30264 1.00000
  Mg7 Mg 0.34946 0.34946 0.84129 1.00000
  Mg8 Mg 0.34946 0.84129 0.34946 1.00000
  Mg9 Mg 0.84129 0.34946 0.34946 1.00000
  Mg10 Mg 0.65054 0.15871 0.65054 1.00000
  Mg11 Mg 0.65054 0.65054 0.15871 1.00000
  Mg12 Mg 0.15871 0.65054 0.65054 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.90180 0.90180 0.90180 1.00000
  Cd5 Cd 0.09820 0.09820 0.09820 1.00000
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