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CePm5Cd6

Alexandria ALEX

Alex-ID: agm006088049 · Space group: Immm (#71)

Basic Information

Formula
CePm5Cd6
Alex-ID
agm006088049
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
337.25
ų
Cell a
5.4039
Å
Cell b
7.6948
Å
Cell c
9.3728
Å
α angle
114.23
°
β angle
106.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm5Cd6
Cd
6.00 · 50.0%
Ce
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2787
eV/atom
Corrected total energy
-38.5723
eV
Raw total energy
-38.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.7085
Total magnetisation
3.5288
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ce2PmCd6 PmCd Ce

Computed at

2023-08-22 02:25:39.287854

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: agm006088049).

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 agm006088049
data_agm006088049
_cell_length_a     5.40386
_cell_length_b     7.69483
_cell_length_c     9.37280
_cell_angle_alpha  114.23410
_cell_angle_beta   106.71470
_cell_angle_gamma  90.00146
_cell_volume       337.25134
_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
  Cd1 Cd 0.83195 0.57873 0.66383 1.00000
  Cd2 Cd 0.83193 0.08509 0.66381 1.00000
  Cd3 Cd 0.49997 0.74325 0.00000 1.00000
  Cd4 Cd 0.50003 0.25675 1.00000 1.00000
  Cd5 Cd 0.16807 0.91491 0.33619 1.00000
  Cd6 Cd 0.16805 0.42127 0.33617 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66310 0.16331 0.32663 1.00000
  Pm2 Pm 0.33210 0.33200 0.66406 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66790 0.66800 0.33594 1.00000
  Pm5 Pm 0.33690 0.83669 0.67337 1.00000
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