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Ce2TlInAu4

Alexandria ALEX

Alex-ID: agm035938101 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2TlInAu4
Alex-ID
agm035938101
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.66
ų
Cell a
8.7456
Å
Cell b
8.7456
Å
Cell c
8.7456
Å
α angle
33.72
°
β angle
33.72
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlInAu4
Ce
2.00 · 25.0%
Tl
1.00 · 12.5%
In
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.5686
eV/atom
Corrected total energy
-34.6616
eV
Raw total energy
-34.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5075
Total magnetisation
1.4129
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

CeAu2 CeInAu2 Tl

Computed at

2024-11-15 01:40:40.950354

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: agm035938101).

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 agm035938101
data_agm035938101
_cell_length_a     8.74564
_cell_length_b     8.74564
_cell_length_c     8.74564
_cell_angle_alpha  33.71894
_cell_angle_beta   33.71894
_cell_angle_gamma  33.71894
_cell_volume       183.65629
_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 0.75135 0.75135 0.75135 1.00000
  Ce2 Ce 0.24865 0.24865 0.24865 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.37223 0.37223 0.37223 1.00000
  Au2 Au 0.87825 0.87825 0.87825 1.00000
  Au3 Au 0.12175 0.12175 0.12175 1.00000
  Au4 Au 0.62777 0.62777 0.62777 1.00000
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