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Ce2TlCu

Alexandria ALEX

Alex-ID: agm005654516 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce2TlCu
Alex-ID
agm005654516
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
203.99
ų
Cell a
5.1570
Å
Cell b
5.1570
Å
Cell c
8.8566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlCu
Ce
4.00 · 50.0%
Tl
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-36.3518
eV
Raw total energy
-36.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.3602
Total magnetisation
3.8553
μB

Additional Information

Prototype ID

ABC2_136_spg164

Decomposition

Ce2TlCu2 Ce2Tl

Computed at

2023-07-11 23:42:16.643757

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: agm005654516).

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 agm005654516
data_agm005654516
_cell_length_a     5.15704
_cell_length_b     5.15703
_cell_length_c     8.85663
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99979
_cell_angle_gamma  60.00006
_cell_volume       203.98566
_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 0.66667 0.66667 0.99048 1.00000
  Ce2 Ce 0.33333 0.33333 0.00952 1.00000
  Ce3 Ce 0.66667 0.66666 0.64924 1.00000
  Ce4 Ce 0.33333 0.33333 0.35076 1.00000
  Tl1 Tl 0.00000 1.00000 0.80619 1.00000
  Tl2 Tl 1.00000 0.00000 0.19381 1.00000
  Cu1 Cu 0.66666 0.66667 0.31976 1.00000
  Cu2 Cu 0.33333 0.33333 0.68024 1.00000
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