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Ce(ThHg2)2

Alexandria ALEX

Alex-ID: agm006019987 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(ThHg2)2
Alex-ID
agm006019987
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.30
ų
Cell a
5.2912
Å
Cell b
5.2912
Å
Cell c
8.3598
Å
α angle
108.45
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ThHg2)2
Th
2.00 · 28.6%
Ce
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-22.8184
eV
Raw total energy
-22.8184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
13.3948
Total magnetisation
1.2611
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

CeHg2 ThHg

Computed at

2023-09-07 01:26:27

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: agm006019987).

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 agm006019987
data_agm006019987
_cell_length_a     5.29118
_cell_length_b     5.29118
_cell_length_c     8.35978
_cell_angle_alpha  108.44938
_cell_angle_beta   108.44938
_cell_angle_gamma  90.00000
_cell_volume       209.29702
_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
  Th1 Th 0.74155 0.74155 0.48310 1.00000
  Th2 Th 0.25845 0.25845 0.51690 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.38474 0.88474 0.76949 1.00000
  Hg2 Hg 0.88474 0.38474 0.76949 1.00000
  Hg3 Hg 0.61526 0.11526 0.23051 1.00000
  Hg4 Hg 0.11526 0.61526 0.23051 1.00000
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