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CaCe2Tl3

Alexandria ALEX

Alex-ID: agm017356977 · Space group: P2/m (#10)

Basic Information

Formula
CaCe2Tl3
Alex-ID
agm017356977
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
172.33
ų
Cell a
5.6157
Å
Cell b
3.7938
Å
Cell c
8.2594
Å
α angle
90.00
°
β angle
101.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2Tl3
Ca
1.00 · 16.7%
Ce
2.00 · 33.3%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.2957
eV/atom
Corrected total energy
-22.7428
eV
Raw total energy
-22.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.9010
Total magnetisation
1.9473
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Ca5CeTl6 CeTl

Computed at

2025-04-13 13:44:15

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: agm017356977).

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 agm017356977
data_agm017356977
_cell_length_a     5.61567
_cell_length_b     3.79384
_cell_length_c     8.25939
_cell_angle_alpha  90.00000
_cell_angle_beta   101.66511
_cell_angle_gamma  90.00000
_cell_volume       172.33175
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.39976 0.00000 0.64150 1.00000
  Ce2 Ce 0.60024 0.00000 0.35850 1.00000
  Tl1 Tl 0.09755 0.50000 0.32932 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.90245 0.50000 0.67068 1.00000
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