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TbHo2Ru3

Alexandria ALEX

Alex-ID: agm005709034 · Space group: Cmmm (#65)

Basic Information

Formula
TbHo2Ru3
Alex-ID
agm005709034
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.23
ų
Cell a
3.4039
Å
Cell b
4.7883
Å
Cell c
7.5802
Å
α angle
108.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2Ru3
Tb
1.00 · 16.7%
Ho
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.3303
eV/atom
Corrected total energy
-43.5986
eV
Raw total energy
-43.5986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Tb5Ru3 HoRu2 Ho4Ru3

Computed at

2023-08-24 16:17:20.306975

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: agm005709034).

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 agm005709034
data_agm005709034
_cell_length_a     3.40395
_cell_length_b     4.78834
_cell_length_c     7.58021
_cell_angle_alpha  108.41183
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.22728
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.33281 0.66561 1.00000
  Ho2 Ho 0.00000 0.66719 0.33439 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.83258 0.66516 1.00000
  Ru3 Ru 0.50000 0.16742 0.33484 1.00000
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