Navigation

HEAS Data Platform · Materials Science Database

Ce3(TmTl2)2

Alexandria ALEX

Alex-ID: agm005668010 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(TmTl2)2
Alex-ID
agm005668010
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.71
ų
Cell a
5.3539
Å
Cell b
5.3636
Å
Cell c
10.2401
Å
α angle
91.62
°
β angle
91.74
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(TmTl2)2
Ce
3.00 · 33.3%
Tm
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-38.1295
eV
Raw total energy
-38.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.3226
Total magnetisation
3.0240
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

Ce2Tl Tm5Tl4 CeTl

Computed at

2023-06-26 22:54:49.158131

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: agm005668010).

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 agm005668010
data_agm005668010
_cell_length_a     5.35385
_cell_length_b     5.36365
_cell_length_c     10.24010
_cell_angle_alpha  91.61675
_cell_angle_beta   91.73846
_cell_angle_gamma  59.68872
_cell_volume       253.71241
_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 0.36530 0.36660 0.43858 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.63470 0.63340 0.56142 1.00000
  Tm1 Tm 0.32249 0.32120 0.77665 1.00000
  Tm2 Tm 0.67751 0.67880 0.22335 1.00000
  Tl1 Tl 0.66226 0.66142 0.89176 1.00000
  Tl2 Tl 0.02513 0.02620 0.33846 1.00000
  Tl3 Tl 0.97487 0.97380 0.66154 1.00000
  Tl4 Tl 0.33774 0.33858 0.10824 1.00000
Get direct link