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CePr4Ho3Se8

Alexandria ALEX

Alex-ID: agm004725481 · Space group: R-3m (#166)

Basic Information

Formula
CePr4Ho3Se8
Alex-ID
agm004725481
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.17
ų
Cell a
8.3017
Å
Cell b
8.4198
Å
Cell c
8.3017
Å
α angle
119.54
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Ho3Se8
Ce
1.00 · 6.3%
Pr
4.00 · 25.0%
Ho
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.7960
eV/atom
Corrected total energy
-95.4656
eV
Raw total energy
-95.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1994
Total magnetisation
0.7284
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr4HoSe5 Pr2Ho3Se5 Ce2Ho3Se5

Computed at

2022-07-14 08:35:08.873538

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: agm004725481).

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 agm004725481
data_agm004725481
_cell_length_a     8.30169
_cell_length_b     8.41984
_cell_length_c     8.30168
_cell_angle_alpha  119.53598
_cell_angle_beta   120.00040
_cell_angle_gamma  90.00058
_cell_volume       413.16838
_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 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24763 0.73456 0.98693 1.00000
  Se2 Se 0.24763 0.73456 0.49527 1.00000
  Se3 Se 0.25649 0.26946 0.51297 1.00000
  Se4 Se 0.73929 0.73456 0.98693 1.00000
  Se5 Se 0.26071 0.26544 0.01307 1.00000
  Se6 Se 0.74351 0.73054 0.48703 1.00000
  Se7 Se 0.75237 0.26544 0.50473 1.00000
  Se8 Se 0.75237 0.26544 0.01307 1.00000
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