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Ce2MgCd3

Alexandria ALEX

Alex-ID: agm034118692 · Space group: R-3m (#166)

Basic Information

Formula
Ce2MgCd3
Alex-ID
agm034118692
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.61
ų
Cell a
5.7847
Å
Cell b
5.7847
Å
Cell c
5.7847
Å
α angle
64.23
°
β angle
64.23
°
γ angle
64.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgCd3
Ce
2.00 · 33.3%
Mg
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.1767
eV/atom
Corrected total energy
-17.2931
eV
Raw total energy
-17.2931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7141
Total magnetisation
2.0055
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ce2Cd3 CeMgCd2 Ce

Computed at

2025-04-13 16:41:33

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: agm034118692).

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 agm034118692
data_agm034118692
_cell_length_a     5.78467
_cell_length_b     5.78467
_cell_length_c     5.78467
_cell_angle_alpha  64.23141
_cell_angle_beta   64.23141
_cell_angle_gamma  64.23141
_cell_volume       149.60522
_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 0.39252 0.39252 0.39252 1.00000
  Ce2 Ce 0.60748 0.60748 0.60748 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
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