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Ce4TlAg2Os

Alexandria ALEX

Alex-ID: agm044107985 · Space group: R-3m (#166)

Basic Information

Formula
Ce4TlAg2Os
Alex-ID
agm044107985
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.93
ų
Cell a
5.2852
Å
Cell b
5.2852
Å
Cell c
8.8829
Å
α angle
72.63
°
β angle
107.37
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TlAg2Os
Ce
4.00 · 50.0%
Tl
1.00 · 12.5%
Ag
2.00 · 25.0%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.1735
eV/atom
Corrected total energy
-44.4217
eV
Raw total energy
-44.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
20.8257
Total magnetisation
2.7044
μB

Additional Information

Prototype ID

ABC2D4_167_spg166

Decomposition

Ce2TlAg2 Ce5TlOs2 CeAg2

Computed at

2024-12-20 19:30:33

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: agm044107985).

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 agm044107985
data_agm044107985
_cell_length_a     5.28521
_cell_length_b     5.28521
_cell_length_c     8.88286
_cell_angle_alpha  72.63211
_cell_angle_beta   107.36789
_cell_angle_gamma  120.41424
_cell_volume       200.92635
_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 0.60820 0.39180 0.32092 1.00000
  Ce2 Ce 0.14038 0.85962 0.92316 1.00000
  Ce3 Ce 0.85962 0.14038 0.07684 1.00000
  Ce4 Ce 0.39180 0.60820 0.67908 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.27046 0.72954 0.30357 1.00000
  Ag2 Ag 0.72954 0.27046 0.69643 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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