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HEAS Data Platform · Materials Science Database

Tb8NiHg4

Alexandria ALEX

Alex-ID: agm097444785 · Space group: Pm (#6)

Basic Information

Formula
Tb8NiHg4
Alex-ID
agm097444785
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
354.49
ų
Cell a
5.1480
Å
Cell b
7.6602
Å
Cell c
10.6172
Å
α angle
122.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8NiHg4
Tb
8.00 · 61.5%
Ni
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.2958
eV/atom
Corrected total energy
-48.1320
eV
Raw total energy
-48.1320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.2759
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C8_943_spg71

Decomposition

Tb2Hg TbNi TbHg

Computed at

2025-06-17 15:10:29

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: agm097444785).

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 agm097444785
data_agm097444785
_cell_length_a     5.14799
_cell_length_b     7.66019
_cell_length_c     10.61716
_cell_angle_alpha  122.14838
_cell_angle_beta   90.00224
_cell_angle_gamma  89.99544
_cell_volume       354.48737
_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 0.26921 0.21654 0.35988 1.00000
  Tb2 Tb 0.26920 0.14180 0.87277 1.00000
  Tb3 Tb 0.26923 0.61826 0.26223 1.00000
  Tb4 Tb 0.26915 0.64920 0.90678 1.00000
  Tb5 Tb 0.76924 0.28882 0.16878 1.00000
  Tb6 Tb 0.76922 0.35050 0.61654 1.00000
  Tb7 Tb 0.76923 0.86170 0.19978 1.00000
  Tb8 Tb 0.76935 0.81486 0.54928 1.00000
  Ni1 Ni 0.26922 0.07427 0.08719 1.00000
  Hg1 Hg 0.76912 0.85682 0.87180 1.00000
  Hg2 Hg 0.26931 0.05033 0.55183 1.00000
  Hg3 Hg 0.76912 0.42107 0.93862 1.00000
  Hg4 Hg 0.26940 0.65584 0.61453 1.00000
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