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CePm8Dy5

Alexandria ALEX

Alex-ID: agm006113904 · Space group: I-4 (#82)

Basic Information

Formula
CePm8Dy5
Alex-ID
agm006113904
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
473.95
ų
Cell a
8.5203
Å
Cell b
8.5210
Å
Cell c
8.5203
Å
α angle
111.81
°
β angle
104.89
°
γ angle
111.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm8Dy5
Ce
1.00 · 7.1%
Pm
8.00 · 57.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2596
eV/atom
Formation energy
0.2562
eV/atom
Corrected total energy
-63.3705
eV
Raw total energy
-63.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9758
Total magnetisation
1.2158
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

Pm3Dy5 Ce Pm

Computed at

2023-08-11 02:58:53.156214

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: agm006113904).

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 agm006113904
data_agm006113904
_cell_length_a     8.52033
_cell_length_b     8.52098
_cell_length_c     8.52033
_cell_angle_alpha  111.80543
_cell_angle_beta   104.88901
_cell_angle_gamma  111.81063
_cell_volume       473.95103
_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 0.24998 0.50000 0.74998 1.00000
  Pm1 Pm 0.17044 0.73189 0.06585 1.00000
  Pm2 Pm 0.93418 0.10453 0.66599 1.00000
  Pm3 Pm 0.72130 0.25338 0.32584 1.00000
  Pm4 Pm 0.67417 0.39545 0.92753 1.00000
  Pm5 Pm 0.53208 0.60455 0.27872 1.00000
  Pm6 Pm 0.56146 0.89547 0.82965 1.00000
  Pm7 Pm 0.33396 0.26811 0.43855 1.00000
  Pm8 Pm 0.07245 0.74662 0.46791 1.00000
  Dy1 Dy 0.03680 0.31567 0.13369 1.00000
  Dy2 Dy 0.86631 0.90311 0.18194 1.00000
  Dy3 Dy 0.81802 0.68433 0.72113 1.00000
  Dy4 Dy 0.50001 1.00000 0.50001 1.00000
  Dy5 Dy 0.27884 0.09689 0.96321 1.00000
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