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Ce3Pm(ThSe2)4

Alexandria ALEX

Alex-ID: agm077772038 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Pm(ThSe2)4
Alex-ID
agm077772038
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.75
ų
Cell a
8.3889
Å
Cell b
8.3889
Å
Cell c
8.3889
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm(ThSe2)4
Ce
3.00 · 18.8%
Pm
1.00 · 6.3%
Th
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.6836
eV/atom
Corrected total energy
-107.1047
eV
Raw total energy
-107.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
22.6643
Total magnetisation
2.7582
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

CePm3Se4 CeThSe2 CeTh3Se4

Computed at

2025-01-10 04:14:33

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: agm077772038).

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 agm077772038
data_agm077772038
_cell_length_a     8.38888
_cell_length_b     8.38888
_cell_length_c     8.38888
_cell_angle_alpha  60.13797
_cell_angle_beta   60.13797
_cell_angle_gamma  60.13797
_cell_volume       418.74711
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74852 0.25339 0.74852 1.00000
  Se2 Se 0.25148 0.74661 0.25148 1.00000
  Se3 Se 0.25339 0.74852 0.74852 1.00000
  Se4 Se 0.74661 0.25148 0.25148 1.00000
  Se5 Se 0.74852 0.74852 0.25339 1.00000
  Se6 Se 0.25148 0.25148 0.74661 1.00000
  Se7 Se 0.25097 0.25097 0.25097 1.00000
  Se8 Se 0.74903 0.74903 0.74903 1.00000
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