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Tb2Ho2Ru

Alexandria ALEX

Alex-ID: agm003403753 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho2Ru
Alex-ID
agm003403753
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.05
ų
Cell a
7.3217
Å
Cell b
6.9634
Å
Cell c
7.7924
Å
α angle
73.74
°
β angle
57.82
°
γ angle
58.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2Ru
Tb
4.00 · 40.0%
Ho
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.1672
eV/atom
Corrected total energy
-57.0672
eV
Raw total energy
-57.0672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
11.5848
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C2_1374_spg12

Decomposition

TbHo2Ru Tb

Computed at

2022-02-11 20:19:24.820816

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: agm003403753).

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 agm003403753
data_agm003403753
_cell_length_a     7.32167
_cell_length_b     6.96337
_cell_length_c     7.79238
_cell_angle_alpha  73.74248
_cell_angle_beta   57.82480
_cell_angle_gamma  58.28277
_cell_volume       286.04853
_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 0.82572 1.00000 0.40285 1.00000
  Tb2 Tb 0.64859 1.00000 0.09394 1.00000
  Tb3 Tb 0.35141 0.00000 0.90606 1.00000
  Tb4 Tb 0.17428 0.00000 0.59715 1.00000
  Ho1 Ho 0.57400 0.44779 0.75317 1.00000
  Ho2 Ho 0.42600 0.55221 0.24683 1.00000
  Ho3 Ho 0.02179 0.55221 0.75317 1.00000
  Ho4 Ho 0.97821 0.44779 0.24683 1.00000
  Ru1 Ru 0.12793 0.74415 1.00000 1.00000
  Ru2 Ru 0.87207 0.25585 0.00000 1.00000
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