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Tb6Fe2Hg

Alexandria ALEX

Alex-ID: agm005707583 · Space group: Immm (#71)

Basic Information

Formula
Tb6Fe2Hg
Alex-ID
agm005707583
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
457.14
ų
Cell a
8.4101
Å
Cell b
8.4101
Å
Cell c
8.4101
Å
α angle
107.22
°
β angle
109.32
°
γ angle
111.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Fe2Hg
Tb
12.00 · 66.7%
Fe
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-92.4284
eV
Raw total energy
-92.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
20.3897
Total magnetisation
2.6060
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

TbFe2 Tb10FeHg3 Tb

Computed at

2023-07-07 01:58:20.718428

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: agm005707583).

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 agm005707583
data_agm005707583
_cell_length_a     8.41012
_cell_length_b     8.41012
_cell_length_c     8.41012
_cell_angle_alpha  107.22379
_cell_angle_beta   109.31663
_cell_angle_gamma  111.90737
_cell_volume       457.14475
_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 0.51987 0.70756 0.81231 1.00000
  Tb2 Tb 0.48013 0.29244 0.18769 1.00000
  Tb3 Tb 0.10474 0.29244 0.81231 1.00000
  Tb4 Tb 0.89526 0.70756 0.18769 1.00000
  Tb5 Tb 0.78564 0.77712 0.56276 1.00000
  Tb6 Tb 0.21436 0.22288 0.43724 1.00000
  Tb7 Tb 0.21436 0.77712 0.99148 1.00000
  Tb8 Tb 0.78564 0.22288 0.00852 1.00000
  Tb9 Tb 0.70515 0.39142 0.68628 1.00000
  Tb10 Tb 0.29485 0.60858 0.31372 1.00000
  Tb11 Tb 0.29485 0.98113 0.68628 1.00000
  Tb12 Tb 0.70515 0.01887 0.31372 1.00000
  Fe1 Fe 0.50000 0.39119 0.89119 1.00000
  Fe2 Fe 0.50000 0.60881 0.10881 1.00000
  Fe3 Fe 0.61223 1.00000 0.61223 1.00000
  Fe4 Fe 0.38777 0.00000 0.38777 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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