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Ce3Cd7Pt4

Alexandria ALEX

Alex-ID: agm005694805 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Cd7Pt4
Alex-ID
agm005694805
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.13
ų
Cell a
4.1086
Å
Cell b
8.6189
Å
Cell c
9.6875
Å
α angle
73.88
°
β angle
77.76
°
γ angle
76.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd7Pt4
Ce
3.00 · 21.4%
Cd
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.5366
eV/atom
Corrected total energy
-56.1313
eV
Raw total energy
-56.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.2557
Total magnetisation
2.0439
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Cd4Pt CeCd11 Ce2CdPt2

Computed at

2023-06-29 17:39:02.969828

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: agm005694805).

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 agm005694805
data_agm005694805
_cell_length_a     4.10858
_cell_length_b     8.61890
_cell_length_c     9.68754
_cell_angle_alpha  73.87861
_cell_angle_beta   77.75722
_cell_angle_gamma  76.21100
_cell_volume       316.12520
_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 0.29429 0.19121 0.22021 1.00000
  Ce2 Ce 0.70571 0.80879 0.77979 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32763 0.84382 0.50092 1.00000
  Cd2 Cd 0.48342 0.22333 0.80983 1.00000
  Cd3 Cd 0.83012 0.39788 0.94187 1.00000
  Cd4 Cd 0.67237 0.15618 0.49908 1.00000
  Cd5 Cd 0.16988 0.60212 0.05813 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51658 0.77667 0.19017 1.00000
  Pt1 Pt 0.64900 0.43227 0.26973 1.00000
  Pt2 Pt 0.35100 0.56773 0.73027 1.00000
  Pt3 Pt 0.87893 0.94098 0.30116 1.00000
  Pt4 Pt 0.12107 0.05902 0.69884 1.00000
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