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Tb4MgHg2

Alexandria ALEX

Alex-ID: agm005993532 · Space group: R-3m (#166)

Basic Information

Formula
Tb4MgHg2
Alex-ID
agm005993532
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.80
ų
Cell a
5.2322
Å
Cell b
5.2322
Å
Cell c
8.7541
Å
α angle
72.61
°
β angle
72.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4MgHg2
Tb
4.00 · 57.1%
Mg
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-22.2631
eV
Raw total energy
-22.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.8678
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tb2Mg TbMgHg Tb2Hg

Computed at

2023-10-13 19:40:16

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: agm005993532).

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 agm005993532
data_agm005993532
_cell_length_a     5.23221
_cell_length_b     5.23221
_cell_length_c     8.75408
_cell_angle_alpha  72.61180
_cell_angle_beta   72.61179
_cell_angle_gamma  60.00000
_cell_volume       194.79621
_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 0.86568 0.86568 0.40297 1.00000
  Tb2 Tb 0.13432 0.13432 0.59703 1.00000
  Tb3 Tb 0.60989 0.60989 0.17032 1.00000
  Tb4 Tb 0.39011 0.39011 0.82968 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.73880 0.73880 0.78359 1.00000
  Hg2 Hg 0.26120 0.26120 0.21641 1.00000
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