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CePm4Dy3Se8

Alexandria ALEX

Alex-ID: agm081804697 · Space group: R-3m (#166)

Basic Information

Formula
CePm4Dy3Se8
Alex-ID
agm081804697
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.79
ų
Cell a
8.3253
Å
Cell b
8.3253
Å
Cell c
8.3253
Å
α angle
59.65
°
β angle
59.65
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm4Dy3Se8
Ce
1.00 · 6.3%
Pm
4.00 · 25.0%
Dy
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.7994
eV/atom
Corrected total energy
-95.4634
eV
Raw total energy
-95.4634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9627
Total magnetisation
0.6910
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ce2Dy3Se5 Pm3DySe4 PmDy4Se5

Computed at

2025-02-26 03:13:25

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: agm081804697).

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 agm081804697
data_agm081804697
_cell_length_a     8.32528
_cell_length_b     8.32528
_cell_length_c     8.32528
_cell_angle_alpha  59.65118
_cell_angle_beta   59.65118
_cell_angle_gamma  59.65118
_cell_volume       404.78623
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24958 0.75808 0.24958 1.00000
  Se2 Se 0.75042 0.24192 0.75042 1.00000
  Se3 Se 0.75808 0.24958 0.24958 1.00000
  Se4 Se 0.24192 0.75042 0.75042 1.00000
  Se5 Se 0.24958 0.24958 0.75808 1.00000
  Se6 Se 0.75042 0.75042 0.24192 1.00000
  Se7 Se 0.24616 0.24616 0.24616 1.00000
  Se8 Se 0.75384 0.75384 0.75384 1.00000
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