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Ce4Tl5Ni2

Alexandria ALEX

Alex-ID: agm003367366 · Space group: P2/m (#10)

Basic Information

Formula
Ce4Tl5Ni2
Alex-ID
agm003367366
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
283.65
ų
Cell a
3.6338
Å
Cell b
8.0463
Å
Cell c
9.7342
Å
α angle
94.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Tl5Ni2
Ce
4.00 · 36.4%
Tl
5.00 · 45.5%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.2624
eV/atom
Corrected total energy
-50.0213
eV
Raw total energy
-50.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.0042
Total magnetisation
2.2819
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

Ce2TlNi2 CeTl3 CeTl

Computed at

2022-02-05 11:23:11.157414

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: agm003367366).

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 agm003367366
data_agm003367366
_cell_length_a     3.63384
_cell_length_b     8.04627
_cell_length_c     9.73423
_cell_angle_alpha  94.71926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.65234
_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 0.50000 0.79182 0.56547 1.00000
  Ce2 Ce 0.50000 0.18747 0.83863 1.00000
  Ce3 Ce 0.50000 0.20818 0.43453 1.00000
  Ce4 Ce 0.50000 0.81253 0.16137 1.00000
  Tl1 Tl 0.00000 0.54166 0.33503 1.00000
  Tl2 Tl 0.00000 0.15506 0.13990 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.84494 0.86010 1.00000
  Tl5 Tl 0.00000 0.45834 0.66497 1.00000
  Ni1 Ni 0.00000 0.07250 0.62811 1.00000
  Ni2 Ni 0.00000 0.92750 0.37189 1.00000
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