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Ce2PmDy6

Alexandria ALEX

Alex-ID: agm005684536 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2PmDy6
Alex-ID
agm005684536
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
563.89
ų
Cell a
5.6666
Å
Cell b
11.7462
Å
Cell c
11.7462
Å
α angle
48.41
°
β angle
103.96
°
γ angle
103.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmDy6
Ce
4.00 · 22.2%
Pm
2.00 · 11.1%
Dy
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-86.8606
eV
Raw total energy
-86.8606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
38.8068
Total magnetisation
2.4333
μB

Additional Information

Prototype ID

AB2C6_1477_spg12

Decomposition

Pm2Dy7 PmDy8 Ce

Computed at

2023-07-06 19:27:05.864075

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: agm005684536).

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 agm005684536
data_agm005684536
_cell_length_a     5.66655
_cell_length_b     11.74622
_cell_length_c     11.74622
_cell_angle_alpha  48.40587
_cell_angle_beta   103.95806
_cell_angle_gamma  103.95807
_cell_volume       563.89027
_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 0.50016 0.85576 0.64423 1.00000
  Ce2 Ce 0.99984 0.35577 0.14424 1.00000
  Ce3 Ce 0.49984 0.14424 0.35577 1.00000
  Ce4 Ce 0.00016 0.64423 0.85576 1.00000
  Pm1 Pm 0.25000 0.24992 0.75008 1.00000
  Pm2 Pm 0.75000 0.75008 0.24992 1.00000
  Dy1 Dy 0.83418 0.50132 0.66794 1.00000
  Dy2 Dy 0.66582 0.33206 0.49868 1.00000
  Dy3 Dy 0.16582 0.49868 0.33206 1.00000
  Dy4 Dy 0.33418 0.66794 0.50132 1.00000
  Dy5 Dy 0.91606 0.91601 0.41602 1.00000
  Dy6 Dy 0.58394 0.58398 0.08399 1.00000
  Dy7 Dy 0.08394 0.08399 0.58398 1.00000
  Dy8 Dy 0.41606 0.41602 0.91601 1.00000
  Dy9 Dy 0.16433 0.83200 0.99869 1.00000
  Dy10 Dy 0.33567 0.00131 0.16800 1.00000
  Dy11 Dy 0.83567 0.16800 0.00131 1.00000
  Dy12 Dy 0.66433 0.99869 0.83200 1.00000
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