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CaCe5Tl6

Alexandria ALEX

Alex-ID: agm006111695 · Space group: Immm (#71)

Basic Information

Formula
CaCe5Tl6
Alex-ID
agm006111695
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.41
ų
Cell a
4.9991
Å
Cell b
9.1480
Å
Cell c
9.1480
Å
α angle
110.37
°
β angle
105.85
°
γ angle
105.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe5Tl6
Ca
1.00 · 8.3%
Tl
6.00 · 50.0%
Ce
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-48.9667
eV
Raw total energy
-48.9667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
33.4298
Total magnetisation
6.0868
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ca5CeTl6 CeTl

Computed at

2023-08-20 17:02:31.321596

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: agm006111695).

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 agm006111695
data_agm006111695
_cell_length_a     4.99910
_cell_length_b     9.14801
_cell_length_c     9.14804
_cell_angle_alpha  110.36747
_cell_angle_beta   105.85108
_cell_angle_gamma  105.85127
_cell_volume       344.40868
_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
  Tl1 Tl 0.24581 0.08084 0.41085 1.00000
  Tl2 Tl 0.75419 0.58915 0.91916 1.00000
  Tl3 Tl 0.74294 0.24301 0.24301 1.00000
  Tl4 Tl 0.25706 0.75699 0.75699 1.00000
  Tl5 Tl 0.24581 0.41085 0.08084 1.00000
  Tl6 Tl 0.75419 0.91916 0.58915 1.00000
  Ce1 Ce 0.49999 0.17646 0.82352 1.00000
  Ce2 Ce 0.99999 0.33834 0.66164 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.00001 0.66166 0.33836 1.00000
  Ce5 Ce 0.50001 0.82354 0.17648 1.00000
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