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TbCe2(ThSe2)3

Alexandria ALEX

Alex-ID: agm040552580 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(ThSe2)3
Alex-ID
agm040552580
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.20
ų
Cell a
9.4234
Å
Cell b
9.4234
Å
Cell c
8.5548
Å
α angle
74.93
°
β angle
105.07
°
γ angle
154.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(ThSe2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Th
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.6673
eV/atom
Corrected total energy
-79.7180
eV
Raw total energy
-79.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
15.8772
Total magnetisation
1.7337
μB

Additional Information

Prototype ID

AB2C3D6_329_spg12

Decomposition

CeThSe2 CeTh3Se4 Tb3Ce2Se5

Computed at

2025-02-12 23:18:28

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: agm040552580).

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 agm040552580
data_agm040552580
_cell_length_a     9.42336
_cell_length_b     9.42336
_cell_length_c     8.55475
_cell_angle_alpha  74.93270
_cell_angle_beta   105.06730
_cell_angle_gamma  154.93531
_cell_volume       310.20216
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.16682 0.83318 0.33392 1.00000
  Ce2 Ce 0.83318 0.16682 0.66608 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16791 0.83209 0.83264 1.00000
  Th3 Th 0.83209 0.16791 0.16736 1.00000
  Se1 Se 0.66274 0.33726 0.08331 1.00000
  Se2 Se 0.33243 0.66757 0.41945 1.00000
  Se3 Se 0.33726 0.66274 0.91669 1.00000
  Se4 Se 0.99994 0.00006 0.75909 1.00000
  Se5 Se 0.00006 0.99994 0.24091 1.00000
  Se6 Se 0.66757 0.33243 0.58055 1.00000
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