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Ce2TlGa

Alexandria ALEX

Alex-ID: agm077933469 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2TlGa
Alex-ID
agm077933469
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.45
ų
Cell a
6.5974
Å
Cell b
6.5974
Å
Cell c
4.6698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlGa
Ce
4.00 · 50.0%
Tl
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.3362
eV/atom
Corrected total energy
-37.2163
eV
Raw total energy
-37.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
20.3718
Total magnetisation
3.3424
μB

Additional Information

Prototype ID

ABC2_77_spg63

Decomposition

CeTl CeGa

Computed at

2025-07-01 00:48:25

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: agm077933469).

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 agm077933469
data_agm077933469
_cell_length_a     6.59736
_cell_length_b     6.59736
_cell_length_c     4.66979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.11020
_cell_volume       202.44559
_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 0.36797 0.16809 0.25000 1.00000
  Ce2 Ce 0.63203 0.83191 0.75000 1.00000
  Ce3 Ce 0.16809 0.36797 0.75000 1.00000
  Ce4 Ce 0.83191 0.63203 0.25000 1.00000
  Tl1 Tl 0.13949 0.86051 0.75000 1.00000
  Tl2 Tl 0.86051 0.13949 0.25000 1.00000
  Ga1 Ga 0.34598 0.65402 0.25000 1.00000
  Ga2 Ga 0.65402 0.34598 0.75000 1.00000
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