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Ce6TlAu2

Alexandria ALEX

Alex-ID: agm005758846 · Space group: P-1 (#2)

Basic Information

Formula
Ce6TlAu2
Alex-ID
agm005758846
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.15
ų
Cell a
5.8928
Å
Cell b
8.9658
Å
Cell c
5.9711
Å
α angle
54.55
°
β angle
98.35
°
γ angle
111.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TlAu2
Ce
6.00 · 66.7%
Tl
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.2807
eV/atom
Corrected total energy
-47.0509
eV
Raw total energy
-47.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.0027
Total magnetisation
2.8606
μB

Additional Information

Prototype ID

AB2C6_2016_spg2

Decomposition

Ce2Tl Ce CeAu

Computed at

2023-07-06 21:07:46.769859

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: agm005758846).

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 agm005758846
data_agm005758846
_cell_length_a     5.89275
_cell_length_b     8.96582
_cell_length_c     5.97114
_cell_angle_alpha  54.55402
_cell_angle_beta   98.35421
_cell_angle_gamma  111.51647
_cell_volume       238.14845
_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 0.28764 0.98625 0.57861 1.00000
  Ce2 Ce 0.71236 0.01375 0.42139 1.00000
  Ce3 Ce 0.72494 0.54086 0.12473 1.00000
  Ce4 Ce 0.58992 0.23858 0.70831 1.00000
  Ce5 Ce 0.41008 0.76142 0.29169 1.00000
  Ce6 Ce 0.27506 0.45914 0.87527 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.12654 0.35698 0.41342 1.00000
  Au2 Au 0.87346 0.64302 0.58658 1.00000
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