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Ce(TmTl)2

Alexandria ALEX

Alex-ID: agm003394697 · Space group: C2/m (#12)

Basic Information

Formula
Ce(TmTl)2
Alex-ID
agm003394697
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.60
ų
Cell a
5.1599
Å
Cell b
6.4843
Å
Cell c
10.6126
Å
α angle
69.06
°
β angle
60.90
°
γ angle
66.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TmTl)2
Ce
2.00 · 20.0%
Tm
4.00 · 40.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.2223
eV/atom
Corrected total energy
-41.4414
eV
Raw total energy
-41.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.5769
Total magnetisation
1.7562
μB

Additional Information

Prototype ID

AB2C2_213_spg12

Decomposition

Tm5Tl3 Ce2Tl Tm5Tl4

Computed at

2022-02-10 04:22:58.298675

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: agm003394697).

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 agm003394697
data_agm003394697
_cell_length_a     5.15988
_cell_length_b     6.48428
_cell_length_c     10.61256
_cell_angle_alpha  69.06304
_cell_angle_beta   60.90086
_cell_angle_gamma  66.53215
_cell_volume       278.59792
_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 0.67368 0.90270 0.37512 1.00000
  Ce2 Ce 0.32632 0.09730 0.62488 1.00000
  Tm1 Tm 0.49515 0.51740 0.24626 1.00000
  Tm2 Tm 0.70525 0.85605 0.86709 1.00000
  Tm3 Tm 0.29475 0.14395 0.13291 1.00000
  Tm4 Tm 0.50484 0.48260 0.75374 1.00000
  Tl1 Tl 0.07906 0.73168 0.05537 1.00000
  Tl2 Tl 0.91877 0.29063 0.43581 1.00000
  Tl3 Tl 0.92094 0.26832 0.94463 1.00000
  Tl4 Tl 0.08122 0.70937 0.56419 1.00000
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