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Ce2Pr(TmSe2)3

Alexandria ALEX

Alex-ID: agm034983619 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr(TmSe2)3
Alex-ID
agm034983619
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.13
ų
Cell a
9.1966
Å
Cell b
9.1966
Å
Cell c
8.3310
Å
α angle
77.57
°
β angle
102.43
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr(TmSe2)3
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Tm
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.7522
eV/atom
Corrected total energy
-72.0357
eV
Raw total energy
-72.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
14.9798
Total magnetisation
1.9701
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

PrTmSe2 Ce2Pr3Se5 Ce2Tm3Se5

Computed at

2025-04-01 19:36:03

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: agm034983619).

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 agm034983619
data_agm034983619
_cell_length_a     9.19657
_cell_length_b     9.19657
_cell_length_c     8.33097
_cell_angle_alpha  77.56541
_cell_angle_beta   102.43459
_cell_angle_gamma  154.38170
_cell_volume       297.13318
_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 0.83667 0.16333 0.66236 1.00000
  Ce2 Ce 0.16333 0.83667 0.33764 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16812 0.83188 0.83262 1.00000
  Tm3 Tm 0.83188 0.16812 0.16738 1.00000
  Se1 Se 0.33038 0.66962 0.40057 1.00000
  Se2 Se 0.66599 0.33401 0.07339 1.00000
  Se3 Se 0.66962 0.33038 0.59943 1.00000
  Se4 Se 0.99352 0.00648 0.23116 1.00000
  Se5 Se 0.00648 0.99352 0.76884 1.00000
  Se6 Se 0.33401 0.66599 0.92661 1.00000
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