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Ce6TlGa2

Alexandria ALEX

Alex-ID: agm003496972 · Space group: Immm (#71)

Basic Information

Formula
Ce6TlGa2
Alex-ID
agm003496972
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.64
ų
Cell a
3.1283
Å
Cell b
9.1946
Å
Cell c
9.1946
Å
α angle
58.28
°
β angle
80.21
°
γ angle
80.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TlGa2
Ce
6.00 · 66.7%
Tl
1.00 · 11.1%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-45.4429
eV
Raw total energy
-45.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.2118
Total magnetisation
4.3694
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Ce2Tl Ce2Ga

Computed at

2022-02-24 15:55:15.560953

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: agm003496972).

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 agm003496972
data_agm003496972
_cell_length_a     3.12830
_cell_length_b     9.19457
_cell_length_c     9.19457
_cell_angle_alpha  58.27512
_cell_angle_beta   80.20541
_cell_angle_gamma  80.20541
_cell_volume       220.64276
_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 0.16457 0.52572 0.14514 1.00000
  Ce2 Ce 0.83543 0.47428 0.85486 1.00000
  Ce3 Ce 0.83543 0.85486 0.47428 1.00000
  Ce4 Ce 0.00000 0.16072 0.83928 1.00000
  Ce5 Ce 0.00000 0.83928 0.16072 1.00000
  Ce6 Ce 0.16457 0.14514 0.52572 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.34170 0.15830 0.15830 1.00000
  Ga2 Ga 0.65830 0.84170 0.84170 1.00000
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