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Tb3Ni7Hg2

Alexandria ALEX

Alex-ID: agm024786413 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Ni7Hg2
Alex-ID
agm024786413
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.80
ų
Cell a
8.8807
Å
Cell b
8.8807
Å
Cell c
8.8807
Å
α angle
34.25
°
β angle
34.25
°
γ angle
34.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ni7Hg2
Tb
3.00 · 25.0%
Ni
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.2858
eV/atom
Corrected total energy
-58.5355
eV
Raw total energy
-58.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1568
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TbNi2Hg TbNiHg Tb2Ni7

Computed at

2025-05-17 06:39:08

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: agm024786413).

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 agm024786413
data_agm024786413
_cell_length_a     8.88067
_cell_length_b     8.88067
_cell_length_c     8.88067
_cell_angle_alpha  34.24736
_cell_angle_beta   34.24736
_cell_angle_gamma  34.24736
_cell_volume       197.80349
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.13969 0.13969 0.13969 1.00000
  Tb3 Tb 0.86031 0.86031 0.86031 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08871 0.58999 0.58999 1.00000
  Ni3 Ni 0.58999 0.58999 0.08871 1.00000
  Ni4 Ni 0.58999 0.08871 0.58999 1.00000
  Ni5 Ni 0.91129 0.41001 0.41001 1.00000
  Ni6 Ni 0.41001 0.91129 0.41001 1.00000
  Ni7 Ni 0.41001 0.41001 0.91129 1.00000
  Hg1 Hg 0.33319 0.33319 0.33319 1.00000
  Hg2 Hg 0.66681 0.66681 0.66681 1.00000
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