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CeMgCd4

Alexandria ALEX

Alex-ID: agm003748293 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeMgCd4
Alex-ID
agm003748293
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
293.04
ų
Cell a
4.6628
Å
Cell b
7.1123
Å
Cell c
9.1386
Å
α angle
90.00
°
β angle
104.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgCd4
Ce
2.00 · 16.7%
Mg
2.00 · 16.7%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.1097
eV/atom
Corrected total energy
-23.7616
eV
Raw total energy
-23.7616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.9369
Total magnetisation
1.9751
μB

Additional Information

Prototype ID

ABC4_1863_spg36

Decomposition

Ce2Mg5Cd12 Ce2MgCd5 CeCd3

Computed at

2022-04-18 17:06:40.599528

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: agm003748293).

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 agm003748293
data_agm003748293
_cell_length_a     4.66278
_cell_length_b     7.11228
_cell_length_c     9.13864
_cell_angle_alpha  90.00000
_cell_angle_beta   104.78030
_cell_angle_gamma  90.00000
_cell_volume       293.03703
_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 0.12207 0.25000 0.24414 1.00000
  Ce2 Ce 0.87793 0.75000 0.75586 1.00000
  Mg1 Mg 0.22810 0.75000 0.45619 1.00000
  Mg2 Mg 0.77190 0.25000 0.54381 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.66774 0.95204 0.33549 1.00000
  Cd4 Cd 0.33226 0.04796 0.66451 1.00000
  Cd5 Cd 0.33226 0.45204 0.66451 1.00000
  Cd6 Cd 0.66774 0.54796 0.33549 1.00000
  Cd7 Cd 0.06431 0.75000 0.12863 1.00000
  Cd8 Cd 0.93569 0.25000 0.87137 1.00000
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