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Tb8YHo4

Alexandria ALEX

Alex-ID: agm006059619 · Space group: R-3m (#166)

Basic Information

Formula
Tb8YHo4
Alex-ID
agm006059619
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.92
ų
Cell a
7.2595
Å
Cell b
7.2596
Å
Cell c
10.0704
Å
α angle
90.00
°
β angle
111.12
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8YHo4
Tb
8.00 · 61.5%
Y
1.00 · 7.7%
Ho
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
0.2174
eV/atom
Corrected total energy
-59.0089
eV
Raw total energy
-59.0089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2023-08-30 23:47:32.989569

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: agm006059619).

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 agm006059619
data_agm006059619
_cell_length_a     7.25947
_cell_length_b     7.25964
_cell_length_c     10.07044
_cell_angle_alpha  90.00083
_cell_angle_beta   111.12308
_cell_angle_gamma  120.00210
_cell_volume       417.92377
_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 0.56902 0.78451 0.35354 1.00000
  Tb2 Tb 0.43098 0.21549 0.64646 1.00000
  Tb3 Tb 0.49746 0.24873 0.29947 1.00000
  Tb4 Tb 0.94927 0.19800 0.70053 1.00000
  Tb5 Tb 0.50254 0.75127 0.70053 1.00000
  Tb6 Tb 0.94927 0.75127 0.70053 1.00000
  Tb7 Tb 0.05073 0.24873 0.29947 1.00000
  Tb8 Tb 0.05073 0.80200 0.29947 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
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