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Ce2TmSe3

Alexandria ALEX

Alex-ID: agm005647561 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2TmSe3
Alex-ID
agm005647561
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.23
ų
Cell a
9.2415
Å
Cell b
9.2415
Å
Cell c
9.2415
Å
α angle
154.11
°
β angle
154.11
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmSe3
Ce
2.00 · 33.3%
Tm
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.7595
eV/atom
Corrected total energy
-37.3682
eV
Raw total energy
-37.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0353
Total magnetisation
1.6265
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CeTmSe2 Ce3TmSe4

Computed at

2023-09-03 05:04:04.382127

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: agm005647561).

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 agm005647561
data_agm005647561
_cell_length_a     9.24151
_cell_length_b     9.24151
_cell_length_c     9.24151
_cell_angle_alpha  154.11403
_cell_angle_beta   154.11403
_cell_angle_gamma  36.93388
_cell_volume       150.22865
_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 0.66950 0.66950 0.00000 1.00000
  Ce2 Ce 0.33050 0.33050 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83909 0.83909 0.00000 1.00000
  Se3 Se 0.16091 0.16091 0.00000 1.00000
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