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Th7(TcHg)2

Alexandria ALEX

Alex-ID: agm005571817 · Space group: Imm2 (#44)

Basic Information

Formula
Th7(TcHg)2
Alex-ID
agm005571817
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
314.62
ų
Cell a
3.8444
Å
Cell b
9.7108
Å
Cell c
9.7108
Å
α angle
63.16
°
β angle
78.58
°
γ angle
78.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7(TcHg)2
Th
7.00 · 63.6%
Tc
2.00 · 18.2%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.1385
eV/atom
Corrected total energy
-74.9340
eV
Raw total energy
-74.9340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
14.5107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Th5Tc2Hg Th6TcHg2 ThHg

Computed at

2023-06-05 03:22:51.491484

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: agm005571817).

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 agm005571817
data_agm005571817
_cell_length_a     3.84437
_cell_length_b     9.71077
_cell_length_c     9.71077
_cell_angle_alpha  63.16403
_cell_angle_beta   78.58328
_cell_angle_gamma  78.58328
_cell_volume       314.62417
_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 0.82007 0.07563 0.28422 1.00000
  Th2 Th 0.84668 0.41576 0.89088 1.00000
  Th3 Th 0.50000 0.03814 0.96186 1.00000
  Th4 Th 0.63710 0.46613 0.25967 1.00000
  Th5 Th 0.36290 0.74033 0.53387 1.00000
  Th6 Th 0.17993 0.71578 0.92437 1.00000
  Th7 Th 0.15332 0.10912 0.58424 1.00000
  Tc1 Tc 0.72854 0.85588 0.68704 1.00000
  Tc2 Tc 0.27146 0.31296 0.14412 1.00000
  Hg1 Hg 0.00000 0.76115 0.23885 1.00000
  Hg2 Hg 0.50000 0.36299 0.63701 1.00000
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