Navigation

HEAS Data Platform · Materials Science Database

Tb4In2Hg5

Alexandria ALEX

Alex-ID: agm005678312 · Space group: P2/m (#10)

Basic Information

Formula
Tb4In2Hg5
Alex-ID
agm005678312
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
286.53
ų
Cell a
3.5811
Å
Cell b
8.0572
Å
Cell c
10.0026
Å
α angle
83.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4In2Hg5
Tb
4.00 · 36.4%
In
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.3388
eV/atom
Corrected total energy
-29.5997
eV
Raw total energy
-29.5997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Tb3In5 Tb3Hg5 TbIn3

Computed at

2023-06-21 15:46:37.578712

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: agm005678312).

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 agm005678312
data_agm005678312
_cell_length_a     3.58109
_cell_length_b     8.05724
_cell_length_c     10.00259
_cell_angle_alpha  83.11963
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.53293
_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 0.27330 0.57302 1.00000
  Tb2 Tb 0.50000 0.81345 0.89499 1.00000
  Tb3 Tb 0.50000 0.72670 0.42698 1.00000
  Tb4 Tb 0.50000 0.18655 0.10501 1.00000
  In1 In 0.00000 0.92544 0.63602 1.00000
  In2 In 0.00000 0.07456 0.36398 1.00000
  Hg1 Hg 0.00000 0.44900 0.30847 1.00000
  Hg2 Hg 0.00000 0.83869 0.15342 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.16131 0.84658 1.00000
  Hg5 Hg 0.00000 0.55100 0.69153 1.00000
Get direct link