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Th6HgTe2Ru3

Alexandria ALEX

Alex-ID: agm034662627 · Space group: C2/m (#12)

Basic Information

Formula
Th6HgTe2Ru3
Alex-ID
agm034662627
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.35
ų
Cell a
10.0174
Å
Cell b
10.0174
Å
Cell c
9.1416
Å
α angle
70.00
°
β angle
110.00
°
γ angle
156.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6HgTe2Ru3
Th
6.00 · 50.0%
Hg
1.00 · 8.3%
Te
2.00 · 16.7%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.7026
eV/atom
Corrected total energy
-87.4371
eV
Raw total energy
-87.4371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
8.1906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Th2HgRu Th2TeRu

Computed at

2025-02-06 11:44:04

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: agm034662627).

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 agm034662627
data_agm034662627
_cell_length_a     10.01735
_cell_length_b     10.01735
_cell_length_c     9.14161
_cell_angle_alpha  69.99947
_cell_angle_beta   110.00053
_cell_angle_gamma  156.16194
_cell_volume       347.35492
_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 0.67913 0.32087 0.05475 1.00000
  Th2 Th 0.34349 0.65651 0.38829 1.00000
  Th3 Th 0.32087 0.67913 0.94525 1.00000
  Th4 Th 0.01166 0.98834 0.71559 1.00000
  Th5 Th 0.98834 0.01166 0.28441 1.00000
  Th6 Th 0.65651 0.34349 0.61171 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.16451 0.83549 0.32949 1.00000
  Te2 Te 0.83549 0.16451 0.67051 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.16835 0.83165 0.83241 1.00000
  Ru3 Ru 0.83165 0.16835 0.16759 1.00000
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