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Tb4RuAu

Alexandria ALEX

Alex-ID: agm005802600 · Space group: C2/c (#15)

Basic Information

Formula
Tb4RuAu
Alex-ID
agm005802600
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.86
ų
Cell a
6.2949
Å
Cell b
7.9721
Å
Cell c
7.9721
Å
α angle
111.40
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4RuAu
Tb
8.00 · 66.7%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.4662
eV/atom
Corrected total energy
-67.7590
eV
Raw total energy
-67.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
14.0469
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tb5RuAu2 Tb5Ru2 Tb2Au

Computed at

2023-07-31 05:10:01.254900

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: agm005802600).

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 agm005802600
data_agm005802600
_cell_length_a     6.29494
_cell_length_b     7.97209
_cell_length_c     7.97209
_cell_angle_alpha  111.39974
_cell_angle_beta   106.78486
_cell_angle_gamma  106.78486
_cell_volume       319.86236
_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 0.79801 0.64404 0.77736 1.00000
  Tb2 Tb 0.08868 0.94359 0.29414 1.00000
  Tb3 Tb 0.70199 0.22264 0.35596 1.00000
  Tb4 Tb 0.41132 0.70586 0.05641 1.00000
  Tb5 Tb 0.58868 0.29414 0.94359 1.00000
  Tb6 Tb 0.29801 0.77736 0.64404 1.00000
  Tb7 Tb 0.91132 0.05641 0.70586 1.00000
  Tb8 Tb 0.20199 0.35596 0.22264 1.00000
  Ru1 Ru 0.25000 0.00182 0.99818 1.00000
  Ru2 Ru 0.75000 0.99818 0.00182 1.00000
  Au1 Au 0.75000 0.63124 0.36876 1.00000
  Au2 Au 0.25000 0.36876 0.63124 1.00000
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