Navigation

HEAS Data Platform · Materials Science Database

Ce6Tl2Ni

Alexandria ALEX

Alex-ID: agm005779171 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce6Tl2Ni
Alex-ID
agm005779171
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
482.34
ų
Cell a
6.8297
Å
Cell b
6.8295
Å
Cell c
10.3411
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Tl2Ni
Ce
12.00 · 66.7%
Tl
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-95.1768
eV
Raw total energy
-95.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
46.0701
Total magnetisation
6.1327
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce2Tl Ce CeNi

Computed at

2023-07-09 03:28:21.530483

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: agm005779171).

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 agm005779171
data_agm005779171
_cell_length_a     6.82971
_cell_length_b     6.82949
_cell_length_c     10.34110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01453
_cell_angle_gamma  90.00000
_cell_volume       482.34406
_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 0.99976 0.00078 0.26180 1.00000
  Ce2 Ce 0.71046 0.71065 0.49994 1.00000
  Ce3 Ce 0.78956 0.78938 0.99996 1.00000
  Ce4 Ce 0.71044 0.28938 0.50004 1.00000
  Ce5 Ce 0.78954 0.21065 0.00006 1.00000
  Ce6 Ce 0.50024 0.50078 0.23820 1.00000
  Ce7 Ce 0.00024 0.99922 0.73820 1.00000
  Ce8 Ce 0.28954 0.28935 0.50006 1.00000
  Ce9 Ce 0.21044 0.21062 0.00004 1.00000
  Ce10 Ce 0.28956 0.71062 0.49996 1.00000
  Ce11 Ce 0.21046 0.78935 0.99994 1.00000
  Ce12 Ce 0.49976 0.49922 0.76180 1.00000
  Tl1 Tl 0.99980 0.49930 0.74992 1.00000
  Tl2 Tl 0.50020 0.99930 0.75008 1.00000
  Tl3 Tl 0.49980 0.00070 0.24992 1.00000
  Tl4 Tl 0.00020 0.50070 0.25008 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Get direct link