Navigation

HEAS Data Platform · Materials Science Database

Ce6TlAg2

Alexandria ALEX

Alex-ID: agm005758808 · Space group: P-1 (#2)

Basic Information

Formula
Ce6TlAg2
Alex-ID
agm005758808
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.27
ų
Cell a
5.9228
Å
Cell b
8.5114
Å
Cell c
5.9194
Å
α angle
52.73
°
β angle
99.09
°
γ angle
103.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TlAg2
Ce
6.00 · 66.7%
Tl
1.00 · 11.1%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-44.2412
eV
Raw total energy
-44.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
22.2228
Total magnetisation
2.1072
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Ce2Tl Ce CeAg2

Computed at

2023-07-06 13:37:09.622554

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: agm005758808).

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 agm005758808
data_agm005758808
_cell_length_a     5.92278
_cell_length_b     8.51136
_cell_length_c     5.91936
_cell_angle_alpha  52.73110
_cell_angle_beta   99.08559
_cell_angle_gamma  103.02295
_cell_volume       231.27143
_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 0.19131 0.85564 0.65494 1.00000
  Ce2 Ce 0.80869 0.14436 0.34506 1.00000
  Ce3 Ce 0.65617 0.62075 0.03853 1.00000
  Ce4 Ce 0.49850 0.14653 0.66391 1.00000
  Ce5 Ce 0.50150 0.85347 0.33609 1.00000
  Ce6 Ce 0.34383 0.37925 0.96147 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.15651 0.49242 0.34399 1.00000
  Ag2 Ag 0.84349 0.50758 0.65601 1.00000
Get direct link