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Ce3Pm(TmSe2)4

Alexandria ALEX

Alex-ID: agm047960880 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Pm(TmSe2)4
Alex-ID
agm047960880
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.41
ų
Cell a
8.3112
Å
Cell b
8.3112
Å
Cell c
8.3112
Å
α angle
58.54
°
β angle
58.54
°
γ angle
58.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm(TmSe2)4
Ce
3.00 · 18.8%
Pm
1.00 · 6.3%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.7555
eV/atom
Corrected total energy
-96.4518
eV
Raw total energy
-96.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7954
Total magnetisation
3.0464
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce3Pm4TmSe8 PmTmSe2 Ce2Tm3Se5

Computed at

2024-12-06 05:50:06

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: agm047960880).

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 agm047960880
data_agm047960880
_cell_length_a     8.31116
_cell_length_b     8.31116
_cell_length_c     8.31116
_cell_angle_alpha  58.54188
_cell_angle_beta   58.54188
_cell_angle_gamma  58.54188
_cell_volume       392.41041
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75566 0.25585 0.75566 1.00000
  Se2 Se 0.75566 0.75566 0.25585 1.00000
  Se3 Se 0.74413 0.74413 0.74413 1.00000
  Se4 Se 0.25585 0.75566 0.75566 1.00000
  Se5 Se 0.74415 0.24434 0.24434 1.00000
  Se6 Se 0.25587 0.25587 0.25587 1.00000
  Se7 Se 0.24434 0.24434 0.74415 1.00000
  Se8 Se 0.24434 0.74415 0.24434 1.00000
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