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Ce4Tl3Hg4

Alexandria ALEX

Alex-ID: agm005705345 · Space group: Immm (#71)

Basic Information

Formula
Ce4Tl3Hg4
Alex-ID
agm005705345
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.43
ų
Cell a
3.9406
Å
Cell b
8.2049
Å
Cell c
11.1026
Å
α angle
111.68
°
β angle
100.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Tl3Hg4
Ce
4.00 · 36.4%
Tl
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1883
eV/atom
Formation energy
-0.1012
eV/atom
Corrected total energy
-33.3918
eV
Raw total energy
-33.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.8064
Total magnetisation
4.4340
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

CeTlHg CeTl CeHg2

Computed at

2023-06-29 23:20:28.368765

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: agm005705345).

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 agm005705345
data_agm005705345
_cell_length_a     3.94057
_cell_length_b     8.20491
_cell_length_c     11.10259
_cell_angle_alpha  111.68460
_cell_angle_beta   100.22196
_cell_angle_gamma  90.00000
_cell_volume       327.42630
_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 0.74818 0.24818 0.49636 1.00000
  Ce2 Ce 0.25182 0.75182 0.50364 1.00000
  Ce3 Ce 0.50000 0.83420 1.00000 1.00000
  Ce4 Ce 0.50000 0.16580 0.00000 1.00000
  Tl1 Tl 0.88317 0.88317 0.76634 1.00000
  Tl2 Tl 0.11683 0.11683 0.23366 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.65089 0.46257 0.30179 1.00000
  Hg2 Hg 0.34911 0.16077 0.69821 1.00000
  Hg3 Hg 0.34911 0.53743 0.69821 1.00000
  Hg4 Hg 0.65089 0.83923 0.30179 1.00000
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