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Tb5YHo6

Alexandria ALEX

Alex-ID: agm003676038 · Space group: C2/m (#12)

Basic Information

Formula
Tb5YHo6
Alex-ID
agm003676038
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.11
ų
Cell a
11.7399
Å
Cell b
6.1406
Å
Cell c
6.1353
Å
α angle
59.97
°
β angle
85.01
°
γ angle
80.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5YHo6
Tb
5.00 · 41.7%
Y
1.00 · 8.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-56.8750
eV
Raw total energy
-56.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
15.8627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Tb5YHo12 Tb2Ho Y5Ho

Computed at

2022-04-10 05:36:14.122699

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: agm003676038).

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 agm003676038
data_agm003676038
_cell_length_a     11.73994
_cell_length_b     6.14056
_cell_length_c     6.13534
_cell_angle_alpha  59.97185
_cell_angle_beta   85.01390
_cell_angle_gamma  79.99812
_cell_volume       377.11099
_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 0.50000 0.16658 0.66684 1.00000
  Tb2 Tb 0.00000 0.33336 0.33327 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 1.00000 0.66664 0.66673 1.00000
  Tb5 Tb 0.50000 0.83342 0.33316 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.74983 0.08309 0.33392 1.00000
  Ho2 Ho 0.25017 0.58299 0.33392 1.00000
  Ho3 Ho 0.25025 0.25078 0.00000 1.00000
  Ho4 Ho 0.74975 0.74922 1.00000 1.00000
  Ho5 Ho 0.74983 0.41701 0.66608 1.00000
  Ho6 Ho 0.25017 0.91691 0.66608 1.00000
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