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Ce2Tm3Tl4

Alexandria ALEX

Alex-ID: agm003336097 · Space group: Cmce (#64)

Basic Information

Formula
Ce2Tm3Tl4
Alex-ID
agm003336097
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
534.93
ų
Cell a
7.0811
Å
Cell b
8.9811
Å
Cell c
9.1261
Å
α angle
90.00
°
β angle
112.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm3Tl4
Ce
4.00 · 22.2%
Tm
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-72.2623
eV
Raw total energy
-72.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
39.0661
Total magnetisation
4.3614
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Ce2Tl Tm5Tl4 CeTl

Computed at

2022-01-27 03:03:48.339009

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: agm003336097).

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 agm003336097
data_agm003336097
_cell_length_a     7.08113
_cell_length_b     8.98106
_cell_length_c     9.12615
_cell_angle_alpha  90.00000
_cell_angle_beta   112.82754
_cell_angle_gamma  90.00000
_cell_volume       534.92933
_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 0.10848 0.57888 0.21696 1.00000
  Ce2 Ce 0.89152 0.42112 0.78304 1.00000
  Ce3 Ce 0.39152 0.07888 0.78304 1.00000
  Ce4 Ce 0.60848 0.92112 0.21696 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.53256 0.75000 0.56511 1.00000
  Tm4 Tm 0.96744 0.25000 0.43489 1.00000
  Tm5 Tm 0.46744 0.25000 0.43489 1.00000
  Tm6 Tm 0.03256 0.75000 0.56511 1.00000
  Tl1 Tl 0.71233 0.75000 0.92465 1.00000
  Tl2 Tl 0.78767 0.25000 0.07535 1.00000
  Tl3 Tl 0.28767 0.25000 0.07535 1.00000
  Tl4 Tl 0.21233 0.75000 0.92465 1.00000
  Tl5 Tl 0.18219 0.95558 0.36438 1.00000
  Tl6 Tl 0.81781 0.04442 0.63562 1.00000
  Tl7 Tl 0.31781 0.45558 0.63562 1.00000
  Tl8 Tl 0.68219 0.54442 0.36438 1.00000
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