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Th3(CdHg)2

Alexandria ALEX

Alex-ID: agm009853873 · Space group: C2/m (#12)

Basic Information

Formula
Th3(CdHg)2
Alex-ID
agm009853873
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.88
ų
Cell a
6.6063
Å
Cell b
6.6063
Å
Cell c
8.4144
Å
α angle
77.65
°
β angle
77.65
°
γ angle
31.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(CdHg)2
Th
3.00 · 42.9%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.0985
eV/atom
Corrected total energy
-25.5253
eV
Raw total energy
-25.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
7.6167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

ThCd2 ThHg

Computed at

2024-03-23 19:36:52.833311

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: agm009853873).

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 agm009853873
data_agm009853873
_cell_length_a     6.60626
_cell_length_b     6.60626
_cell_length_c     8.41439
_cell_angle_alpha  77.65499
_cell_angle_beta   77.65499
_cell_angle_gamma  31.84049
_cell_volume       188.88414
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.63622 0.63622 0.59592 1.00000
  Th3 Th 0.36378 0.36378 0.40408 1.00000
  Cd1 Cd 0.77287 0.77287 0.13119 1.00000
  Cd2 Cd 0.22713 0.22713 0.86881 1.00000
  Hg1 Hg 0.91138 0.91138 0.71414 1.00000
  Hg2 Hg 0.08862 0.08862 0.28586 1.00000
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