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Ce4Th5Tl2

Alexandria ALEX

Alex-ID: agm003360445 · Space group: Immm (#71)

Basic Information

Formula
Ce4Th5Tl2
Alex-ID
agm003360445
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
338.27
ų
Cell a
3.3250
Å
Cell b
9.0302
Å
Cell c
12.2506
Å
α angle
111.63
°
β angle
97.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Th5Tl2
Ce
4.00 · 36.4%
Th
5.00 · 45.5%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3395
eV/atom
Formation energy
0.2300
eV/atom
Corrected total energy
-63.0496
eV
Raw total energy
-63.0496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.8102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

CeTh3 Ce2Tl CeTl

Computed at

2022-02-05 02:08:31.101442

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: agm003360445).

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 agm003360445
data_agm003360445
_cell_length_a     3.32497
_cell_length_b     9.03024
_cell_length_c     12.25060
_cell_angle_alpha  111.62704
_cell_angle_beta   97.79946
_cell_angle_gamma  90.00000
_cell_volume       338.27004
_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 0.00000 0.31117 0.00000 1.00000
  Ce2 Ce 0.58616 0.58616 0.17231 1.00000
  Ce3 Ce 1.00000 0.68883 1.00000 1.00000
  Ce4 Ce 0.41384 0.41384 0.82769 1.00000
  Th1 Th 0.84961 0.04406 0.69921 1.00000
  Th2 Th 0.84961 0.65515 0.69921 1.00000
  Th3 Th 0.15039 0.34485 0.30079 1.00000
  Th4 Th 0.15039 0.95594 0.30079 1.00000
  Th5 Th 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.27449 0.27449 0.54897 1.00000
  Tl2 Tl 0.72551 0.72551 0.45103 1.00000
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