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Ce2Ho(TlSe2)3

Alexandria ALEX

Alex-ID: agm033991276 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Ho(TlSe2)3
Alex-ID
agm033991276
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.12
ų
Cell a
10.1401
Å
Cell b
10.1401
Å
Cell c
9.1967
Å
α angle
71.73
°
β angle
108.27
°
γ angle
155.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho(TlSe2)3
Ce
2.00 · 16.7%
Ho
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.3334
eV/atom
Corrected total energy
-60.4895
eV
Raw total energy
-60.4895
eV

Electronic Structure

Indirect band gap
0.0038
eV
Direct band gap
0.0249
eV
DOS at Fermi level
13.2960
Total magnetisation
2.0036
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeTlSe2 HoTlSe2

Computed at

2025-03-13 00:31:52

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: agm033991276).

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 agm033991276
data_agm033991276
_cell_length_a     10.14013
_cell_length_b     10.14013
_cell_length_c     9.19671
_cell_angle_alpha  71.72798
_cell_angle_beta   108.27202
_cell_angle_gamma  155.59156
_cell_volume       370.11885
_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 0.16485 0.83515 0.83097 1.00000
  Ce2 Ce 0.83515 0.16485 0.16903 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.16617 0.83383 0.33507 1.00000
  Tl3 Tl 0.83383 0.16617 0.66493 1.00000
  Se1 Se 0.65318 0.34682 0.60076 1.00000
  Se2 Se 0.32421 0.67579 0.93847 1.00000
  Se3 Se 0.34682 0.65318 0.39924 1.00000
  Se4 Se 0.99359 0.00641 0.28222 1.00000
  Se5 Se 0.00641 0.99359 0.71778 1.00000
  Se6 Se 0.67579 0.32421 0.06153 1.00000
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