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Tb2Sm2Hg3

Alexandria ALEX

Alex-ID: agm005559239 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Sm2Hg3
Alex-ID
agm005559239
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.95
ų
Cell a
5.2739
Å
Cell b
5.2745
Å
Cell c
8.9968
Å
α angle
90.01
°
β angle
107.04
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2Hg3
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.2843
eV/atom
Corrected total energy
-21.7843
eV
Raw total energy
-21.7843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
9.3204
Total magnetisation
0.1294
μB

Additional Information

Prototype ID

A2B2C3_511_spg166

Decomposition

Tb2Hg SmHg

Computed at

2023-06-12 06:21:17.864936

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: agm005559239).

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 agm005559239
data_agm005559239
_cell_length_a     5.27388
_cell_length_b     5.27448
_cell_length_c     8.99679
_cell_angle_alpha  90.01137
_cell_angle_beta   107.04218
_cell_angle_gamma  119.99454
_cell_volume       203.95030
_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 0.25587 0.12814 0.38368 1.00000
  Tb2 Tb 0.74413 0.87186 0.61632 1.00000
  Sm1 Sm 0.76157 0.38095 0.14226 1.00000
  Sm2 Sm 0.23843 0.61905 0.85774 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.49615 0.24781 0.74440 1.00000
  Hg3 Hg 0.50385 0.75219 0.25560 1.00000
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