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Ce2(PmDy)5

Alexandria ALEX

Alex-ID: agm005667645 · Space group: C2/m (#12)

Basic Information

Formula
Ce2(PmDy)5
Alex-ID
agm005667645
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.39
ų
Cell a
5.6834
Å
Cell b
9.0087
Å
Cell c
8.9834
Å
α angle
101.90
°
β angle
71.56
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(PmDy)5
Ce
2.00 · 16.7%
Pm
5.00 · 41.7%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
0.1026
eV/atom
Corrected total energy
-57.4085
eV
Raw total energy
-57.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.2057
Total magnetisation
2.6839
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Pm3Dy5 Ce Pm

Computed at

2023-06-19 00:18:18.717226

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: agm005667645).

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 agm005667645
data_agm005667645
_cell_length_a     5.68342
_cell_length_b     9.00867
_cell_length_c     8.98345
_cell_angle_alpha  101.90403
_cell_angle_beta   71.55898
_cell_angle_gamma  71.61257
_cell_volume       389.39279
_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 0.33352 0.54361 0.78935 1.00000
  Ce2 Ce 0.66648 0.45639 0.21065 1.00000
  Pm1 Pm 0.65703 0.22243 0.46351 1.00000
  Pm2 Pm 0.00379 0.24496 0.74746 1.00000
  Pm3 Pm 0.99621 0.75504 0.25254 1.00000
  Pm4 Pm 0.34297 0.77757 0.53649 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.67471 0.69727 0.95331 1.00000
  Dy3 Dy 0.33706 0.03956 0.28633 1.00000
  Dy4 Dy 0.66294 0.96044 0.71367 1.00000
  Dy5 Dy 0.32529 0.30273 0.04669 1.00000
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