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Th2ZnHg2

Alexandria ALEX

Alex-ID: agm003405652 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Th2ZnHg2
Alex-ID
agm003405652
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
260.91
ų
Cell a
4.4535
Å
Cell b
6.5082
Å
Cell c
9.2732
Å
α angle
90.00
°
β angle
103.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ZnHg2
Th
4.00 · 40.0%
Zn
2.00 · 20.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-34.7402
eV
Raw total energy
-34.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0951
eV
DOS at Fermi level
9.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1867_spg36

Decomposition

ThHg2 ThZn2 ThHg

Computed at

2022-02-12 04:17:55.303867

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: agm003405652).

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 agm003405652
data_agm003405652
_cell_length_a     4.45352
_cell_length_b     6.50820
_cell_length_c     9.27319
_cell_angle_alpha  90.00000
_cell_angle_beta   103.89415
_cell_angle_gamma  90.00000
_cell_volume       260.91383
_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 0.00231 0.81455 0.00462 1.00000
  Th2 Th 0.79424 0.33315 0.58849 1.00000
  Th3 Th 0.20576 0.83315 0.41151 1.00000
  Th4 Th 0.99769 0.31455 0.99538 1.00000
  Zn1 Zn 0.39514 0.06950 0.79029 1.00000
  Zn2 Zn 0.60486 0.56950 0.20971 1.00000
  Hg1 Hg 0.39847 0.56813 0.79694 1.00000
  Hg2 Hg 0.82635 0.84903 0.65270 1.00000
  Hg3 Hg 0.17365 0.34903 0.34730 1.00000
  Hg4 Hg 0.60153 0.06813 0.20306 1.00000
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