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Ce(PmDy2)3

Alexandria ALEX

Alex-ID: agm005997385 · Space group: C2/m (#12)

Basic Information

Formula
Ce(PmDy2)3
Alex-ID
agm005997385
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.24
ų
Cell a
8.6622
Å
Cell b
8.9114
Å
Cell c
6.2712
Å
α angle
97.57
°
β angle
133.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PmDy2)3
Ce
1.00 · 10.0%
Pm
3.00 · 30.0%
Dy
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3139
eV/atom
Formation energy
0.3091
eV/atom
Corrected total energy
-44.7176
eV
Raw total energy
-44.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0946
Total magnetisation
1.2105
μB

Additional Information

Prototype ID

AB3C6_636_spg12

Decomposition

Pm2Dy7 Pm3Dy5 Ce

Computed at

2023-09-13 23:47:11

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: agm005997385).

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 agm005997385
data_agm005997385
_cell_length_a     8.66221
_cell_length_b     8.91143
_cell_length_c     6.27124
_cell_angle_alpha  97.57106
_cell_angle_beta   133.68046
_cell_angle_gamma  90.00029
_cell_volume       344.23906
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.78002 0.26905 0.56003 1.00000
  Pm2 Pm 0.21998 0.73095 0.43997 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.30146 0.35471 0.24069 1.00000
  Dy2 Dy 0.06077 0.64529 0.75931 1.00000
  Dy3 Dy 0.69854 0.64529 0.75931 1.00000
  Dy4 Dy 0.93923 0.35471 0.24069 1.00000
  Dy5 Dy 0.38165 0.12994 0.76331 1.00000
  Dy6 Dy 0.61835 0.87006 0.23669 1.00000
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