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Ce2Tl3Cd

Alexandria ALEX

Alex-ID: agm020489074 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Tl3Cd
Alex-ID
agm020489074
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
329.98
ų
Cell a
10.4412
Å
Cell b
9.6894
Å
Cell c
6.2867
Å
α angle
78.45
°
β angle
65.40
°
γ angle
36.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tl3Cd
Ce
4.00 · 33.3%
Tl
6.00 · 50.0%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.1736
eV/atom
Corrected total energy
-41.8636
eV
Raw total energy
-41.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.8717
Total magnetisation
4.8993
μB

Additional Information

Prototype ID

AB2C3_2380_spg15

Decomposition

CeTl3 CeTl CeCd2

Computed at

2025-04-13 14:30:29

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: agm020489074).

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 agm020489074
data_agm020489074
_cell_length_a     10.44119
_cell_length_b     9.68937
_cell_length_c     6.28668
_cell_angle_alpha  78.45246
_cell_angle_beta   65.39648
_cell_angle_gamma  36.15106
_cell_volume       329.98350
_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 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.23992 0.76008 0.76008 1.00000
  Ce3 Ce 0.75000 0.75000 0.75000 1.00000
  Ce4 Ce 0.76008 0.23992 0.23992 1.00000
  Tl1 Tl 0.82839 0.34076 0.65924 1.00000
  Tl2 Tl 0.65924 0.17161 0.82839 1.00000
  Tl3 Tl 0.17161 0.65924 0.34076 1.00000
  Tl4 Tl 0.34076 0.82839 0.17161 1.00000
  Tl5 Tl 0.16975 0.16975 0.83025 1.00000
  Tl6 Tl 0.83025 0.83025 0.16975 1.00000
  Cd1 Cd 0.66644 0.66644 0.33356 1.00000
  Cd2 Cd 0.33356 0.33356 0.66644 1.00000
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