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Ce2TmPaSe5

Alexandria ALEX

Alex-ID: agm005173790 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce2TmPaSe5
Alex-ID
agm005173790
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
276.46
ų
Cell a
5.0437
Å
Cell b
5.0437
Å
Cell c
10.8678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmPaSe5
Ce
2.00 · 22.2%
Tm
1.00 · 11.1%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6035
eV/atom
Formation energy
-1.1052
eV/atom
Corrected total energy
-53.2375
eV
Raw total energy
-53.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6663
Total magnetisation
5.5957
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Ce3Se4 Pa5Se6 Tm2Se3 CeSe

Computed at

2023-01-19 13:54:24.874050

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: agm005173790).

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 agm005173790
data_agm005173790
_cell_length_a     5.04365
_cell_length_b     5.04365
_cell_length_c     10.86778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.45919
_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 0.50000 0.29397 1.00000
  Ce2 Ce 0.50000 0.50000 0.70603 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.75140 1.00000
  Se4 Se 0.00000 0.00000 0.24860 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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