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Ce4Tl3Ga

Alexandria ALEX

Alex-ID: agm003550486 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Tl3Ga
Alex-ID
agm003550486
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.32
ų
Cell a
4.9563
Å
Cell b
4.3968
Å
Cell c
10.5760
Å
α angle
107.30
°
β angle
103.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Tl3Ga
Ce
4.00 · 50.0%
Tl
3.00 · 37.5%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.1755
eV/atom
Corrected total energy
-35.2672
eV
Raw total energy
-35.2672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.3649
Total magnetisation
3.0233
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CeTl CeGa

Computed at

2022-03-22 13:28:33.062772

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: agm003550486).

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 agm003550486
data_agm003550486
_cell_length_a     4.95626
_cell_length_b     4.39683
_cell_length_c     10.57602
_cell_angle_alpha  107.29832
_cell_angle_beta   103.55130
_cell_angle_gamma  90.00000
_cell_volume       213.31736
_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 0.11189 0.65621 0.22379 1.00000
  Ce2 Ce 0.88811 0.34379 0.77621 1.00000
  Ce3 Ce 0.76444 0.85211 0.52888 1.00000
  Ce4 Ce 0.23556 0.14789 0.47112 1.00000
  Tl1 Tl 0.36873 0.81375 0.73747 1.00000
  Tl2 Tl 0.63127 0.18625 0.26253 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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