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Ce2TlHg3

Alexandria ALEX

Alex-ID: agm005668375 · Space group: Imm2 (#44)

Basic Information

Formula
Ce2TlHg3
Alex-ID
agm005668375
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
171.86
ų
Cell a
3.3603
Å
Cell b
4.6946
Å
Cell c
11.2705
Å
α angle
102.02
°
β angle
98.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlHg3
Ce
2.00 · 33.3%
Tl
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.1040
eV/atom
Corrected total energy
-15.9407
eV
Raw total energy
-15.9407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.5681
Total magnetisation
2.8266
μB

Additional Information

Prototype ID

AB2C3_2045_spg44

Decomposition

CeTlHg CeHg2

Computed at

2023-08-16 22:53:30.306011

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: agm005668375).

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 agm005668375
data_agm005668375
_cell_length_a     3.36025
_cell_length_b     4.69461
_cell_length_c     11.27053
_cell_angle_alpha  102.02095
_cell_angle_beta   98.57317
_cell_angle_gamma  90.00000
_cell_volume       171.86298
_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 0.11454 0.11454 0.22907 1.00000
  Ce2 Ce 0.88375 0.38375 0.76749 1.00000
  Tl1 Tl 0.46212 0.96212 0.92423 1.00000
  Hg1 Hg 0.69255 0.69255 0.38510 1.00000
  Hg2 Hg 0.54190 0.54190 0.08380 1.00000
  Hg3 Hg 0.30515 0.80515 0.61029 1.00000
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