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Ce2Tl3Ge2

Alexandria ALEX

Alex-ID: agm008733713 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Tl3Ge2
Alex-ID
agm008733713
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.16
ų
Cell a
5.9868
Å
Cell b
5.9868
Å
Cell c
7.2919
Å
α angle
82.37
°
β angle
82.37
°
γ angle
44.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tl3Ge2
Ce
2.00 · 28.6%
Tl
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-30.5283
eV
Raw total energy
-30.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.3432
Total magnetisation
1.8424
μB

Additional Information

Prototype ID

A2B2C3_1705_spg12

Decomposition

CeTl3 Ce3Ge5 Tl

Computed at

2024-06-24 11:49:48.122122

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: agm008733713).

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 agm008733713
data_agm008733713
_cell_length_a     5.98675
_cell_length_b     5.98675
_cell_length_c     7.29188
_cell_angle_alpha  82.36732
_cell_angle_beta   82.36732
_cell_angle_gamma  44.77356
_cell_volume       182.16131
_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 0.38174 0.38174 0.32507 1.00000
  Ce2 Ce 0.61826 0.61826 0.67493 1.00000
  Tl1 Tl 0.69303 0.69303 0.15036 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.30697 0.30697 0.84964 1.00000
  Ge1 Ge 0.90154 0.90154 0.60271 1.00000
  Ge2 Ge 0.09846 0.09846 0.39729 1.00000
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