Navigation

HEAS Data Platform · Materials Science Database

Ce8TlHg2

Alexandria ALEX

Alex-ID: agm005991910 · Space group: Immm (#71)

Basic Information

Formula
Ce8TlHg2
Alex-ID
agm005991910
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.84
ų
Cell a
5.3724
Å
Cell b
9.7640
Å
Cell c
7.9695
Å
α angle
127.77
°
β angle
109.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8TlHg2
Tl
1.00 · 9.1%
Hg
2.00 · 18.2%
Ce
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-50.9070
eV
Raw total energy
-50.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
31.6230
Total magnetisation
4.9958
μB

Additional Information

Prototype ID

AB2C8_1415_spg2

Decomposition

Ce2Hg Ce2Tl Ce

Computed at

2023-10-10 05:29:45.828339

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: agm005991910).

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 agm005991910
data_agm005991910
_cell_length_a     5.37241
_cell_length_b     9.76397
_cell_length_c     7.96948
_cell_angle_alpha  127.77431
_cell_angle_beta   109.71357
_cell_angle_gamma  89.99942
_cell_volume       298.83825
_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
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.14945 0.64969 0.29940 1.00000
  Hg2 Hg 0.85055 0.35031 0.70060 1.00000
  Ce1 Ce 0.66062 0.88268 0.32141 1.00000
  Ce2 Ce 0.33925 0.56115 0.67833 1.00000
  Ce3 Ce 0.19031 0.19019 0.38030 1.00000
  Ce4 Ce 0.99992 0.21858 0.99984 1.00000
  Ce5 Ce 0.80969 0.80981 0.61970 1.00000
  Ce6 Ce 0.66075 0.43885 0.32167 1.00000
  Ce7 Ce 0.33938 0.11732 0.67859 1.00000
  Ce8 Ce 0.00008 0.78142 0.00016 1.00000
Get direct link