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Tb4HgRu

Alexandria ALEX

Alex-ID: agm005803550 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Tb4HgRu
Alex-ID
agm005803550
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
628.39
ų
Cell a
9.6143
Å
Cell b
9.6142
Å
Cell c
9.6142
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4HgRu
Tb
16.00 · 66.7%
Hg
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-121.4329
eV
Raw total energy
-121.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Tb5Hg2Ru Tb10Hg3Ru Tb5Ru2

Computed at

2023-07-31 05:10:34.126930

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: agm005803550).

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 agm005803550
data_agm005803550
_cell_length_a     9.61425
_cell_length_b     9.61425
_cell_length_c     9.61425
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       628.39313
_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 0.40233 0.40233 0.40233 1.00000
  Tb2 Tb 0.79300 0.40233 0.40233 1.00000
  Tb3 Tb 0.40233 0.79300 0.40233 1.00000
  Tb4 Tb 0.40233 0.40233 0.79300 1.00000
  Tb5 Tb 0.55943 0.55943 0.94057 1.00000
  Tb6 Tb 0.94057 0.94057 0.55943 1.00000
  Tb7 Tb 0.55943 0.94057 0.55943 1.00000
  Tb8 Tb 0.94057 0.55943 0.94057 1.00000
  Tb9 Tb 0.94057 0.55943 0.55943 1.00000
  Tb10 Tb 0.55943 0.94057 0.94057 1.00000
  Tb11 Tb 0.18873 0.18873 0.81127 1.00000
  Tb12 Tb 0.81127 0.81127 0.18873 1.00000
  Tb13 Tb 0.18873 0.81127 0.18873 1.00000
  Tb14 Tb 0.81127 0.18873 0.81127 1.00000
  Tb15 Tb 0.81127 0.18873 0.18873 1.00000
  Tb16 Tb 0.18873 0.81127 0.81127 1.00000
  Hg1 Hg 0.16626 0.16625 0.16625 1.00000
  Hg2 Hg 0.50124 0.16625 0.16625 1.00000
  Hg3 Hg 0.16626 0.50124 0.16625 1.00000
  Hg4 Hg 0.16626 0.16625 0.50124 1.00000
  Ru1 Ru 0.61124 0.61124 0.61124 1.00000
  Ru2 Ru 0.16627 0.61124 0.61124 1.00000
  Ru3 Ru 0.61124 0.16627 0.61124 1.00000
  Ru4 Ru 0.61124 0.61124 0.16627 1.00000
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