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HEAS Data Platform · Materials Science Database

TbNi2Hg

Alexandria ALEX

Alex-ID: agm013418147 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TbNi2Hg
Alex-ID
agm013418147
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
142.52
ų
Cell a
3.9921
Å
Cell b
5.0224
Å
Cell c
7.1084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi2Hg
Tb
2.00 · 25.0%
Ni
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-36.2093
eV
Raw total energy
-36.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.4296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_676_spg40

Decomposition

TbNi2Hg

Computed at

2024-09-14 03:21:51.161470

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: agm013418147).

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 agm013418147
data_agm013418147
_cell_length_a     3.99213
_cell_length_b     5.02236
_cell_length_c     7.10836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.52215
_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 0.50000 0.75000 0.72455 1.00000
  Tb2 Tb 0.50000 0.25000 0.27545 1.00000
  Ni1 Ni 0.50000 0.25000 0.90074 1.00000
  Ni2 Ni 0.50000 0.75000 0.09926 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.25000 0.64078 1.00000
  Hg2 Hg 0.00000 0.75000 0.35922 1.00000
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