Navigation

HEAS Data Platform · Materials Science Database

Ce4Pm3HoSe8

Alexandria ALEX

Alex-ID: agm078475876 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Pm3HoSe8
Alex-ID
agm078475876
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
414.28
ų
Cell a
8.3607
Å
Cell b
8.3607
Å
Cell c
8.3607
Å
α angle
60.11
°
β angle
60.11
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pm3HoSe8
Ce
4.00 · 25.0%
Pm
3.00 · 18.8%
Ho
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.8165
eV/atom
Corrected total energy
-99.5552
eV
Raw total energy
-99.5552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3606
Total magnetisation
3.8879
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ce2PmSe3 Ce2Pm3Se5 Ce2Ho3Se5

Computed at

2025-01-10 04:21:56

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: agm078475876).

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 agm078475876
data_agm078475876
_cell_length_a     8.36073
_cell_length_b     8.36073
_cell_length_c     8.36073
_cell_angle_alpha  60.10913
_cell_angle_beta   60.10913
_cell_angle_gamma  60.10913
_cell_volume       414.27676
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75486 0.24481 0.75486 1.00000
  Se2 Se 0.24514 0.75519 0.24514 1.00000
  Se3 Se 0.24481 0.75486 0.75486 1.00000
  Se4 Se 0.75519 0.24514 0.24514 1.00000
  Se5 Se 0.75486 0.75486 0.24481 1.00000
  Se6 Se 0.24514 0.24514 0.75519 1.00000
  Se7 Se 0.24982 0.24982 0.24982 1.00000
  Se8 Se 0.75018 0.75018 0.75018 1.00000
Get direct link