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Tb6HgOs2

Alexandria ALEX

Alex-ID: agm005706513 · Space group: Immm (#71)

Basic Information

Formula
Tb6HgOs2
Alex-ID
agm005706513
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.32
ų
Cell a
8.5103
Å
Cell b
8.5103
Å
Cell c
8.5103
Å
α angle
104.05
°
β angle
112.19
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HgOs2
Tb
12.00 · 66.7%
Hg
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-106.0847
eV
Raw total energy
-106.0847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
18.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tb5Hg2Os Tb5HgOs2 Tb5Os2

Computed at

2023-07-09 18:10:24.656423

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: agm005706513).

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 agm005706513
data_agm005706513
_cell_length_a     8.51026
_cell_length_b     8.51026
_cell_length_c     8.51026
_cell_angle_alpha  104.04910
_cell_angle_beta   112.18868
_cell_angle_gamma  112.30822
_cell_volume       471.32132
_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
  Tb1 Tb 0.53636 0.72027 0.81609 1.00000
  Tb2 Tb 0.46364 0.27973 0.18391 1.00000
  Tb3 Tb 0.09582 0.27973 0.81609 1.00000
  Tb4 Tb 0.90418 0.72027 0.18391 1.00000
  Tb5 Tb 0.79621 0.75701 0.55322 1.00000
  Tb6 Tb 0.20379 0.24299 0.44678 1.00000
  Tb7 Tb 0.20379 0.75701 0.96081 1.00000
  Tb8 Tb 0.79621 0.24299 0.03919 1.00000
  Tb9 Tb 0.68632 0.35597 0.66965 1.00000
  Tb10 Tb 0.31368 0.64403 0.33035 1.00000
  Tb11 Tb 0.31368 0.98333 0.66965 1.00000
  Tb12 Tb 0.68632 0.01667 0.33035 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.38007 0.88007 1.00000
  Os2 Os 0.50000 0.61993 0.11993 1.00000
  Os3 Os 0.67118 1.00000 0.67118 1.00000
  Os4 Os 0.32882 0.00000 0.32882 1.00000
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