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Ce2TlCd5

Alexandria ALEX

Alex-ID: agm005990796 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2TlCd5
Alex-ID
agm005990796
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
421.33
ų
Cell a
4.7480
Å
Cell b
9.2166
Å
Cell c
9.9643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlCd5
Ce
4.00 · 25.0%
Tl
2.00 · 12.5%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-40.0936
eV
Raw total energy
-40.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
33.0848
Total magnetisation
3.8952
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

CeCd3 CeTl3

Computed at

2023-08-22 00:20:08

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: agm005990796).

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 agm005990796
data_agm005990796
_cell_length_a     4.74800
_cell_length_b     9.21660
_cell_length_c     9.96426
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  104.92645
_cell_volume       421.32676
_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 0.80278 0.60557 0.75000 1.00000
  Ce2 Ce 0.19722 0.39443 0.25000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.45265 0.90530 0.75000 1.00000
  Tl2 Tl 0.54735 0.09470 0.25000 1.00000
  Cd1 Cd 0.19156 0.38311 0.89468 1.00000
  Cd2 Cd 0.80844 0.61689 0.10532 1.00000
  Cd3 Cd 0.19156 0.38311 0.60532 1.00000
  Cd4 Cd 0.80844 0.61689 0.39468 1.00000
  Cd5 Cd 0.35192 0.70385 0.97093 1.00000
  Cd6 Cd 0.64808 0.29615 0.02907 1.00000
  Cd7 Cd 0.35192 0.70385 0.52907 1.00000
  Cd8 Cd 0.64808 0.29615 0.47093 1.00000
  Cd9 Cd 0.61010 0.22021 0.75000 1.00000
  Cd10 Cd 0.38990 0.77979 0.25000 1.00000
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