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Tb7Y3Ho2

Alexandria ALEX

Alex-ID: agm005603844 · Space group: R-3m (#166)

Basic Information

Formula
Tb7Y3Ho2
Alex-ID
agm005603844
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.70
ų
Cell a
6.5151
Å
Cell b
6.5151
Å
Cell c
11.6598
Å
α angle
73.78
°
β angle
73.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Y3Ho2
Tb
7.00 · 58.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
0.2759
eV/atom
Corrected total energy
-57.6614
eV
Raw total energy
-57.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
18.5327
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C7_91_spg166

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2023-06-13 17:59:05.119479

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: agm005603844).

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 agm005603844
data_agm005603844
_cell_length_a     6.51514
_cell_length_b     6.51514
_cell_length_c     11.65983
_cell_angle_alpha  73.77656
_cell_angle_beta   73.77656
_cell_angle_gamma  60.00001
_cell_volume       405.70094
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.08025 0.58702 0.74570 1.00000
  Tb3 Tb 0.58702 0.58702 0.74570 1.00000
  Tb4 Tb 0.58702 0.08025 0.74570 1.00000
  Tb5 Tb 0.91975 0.41298 0.25430 1.00000
  Tb6 Tb 0.41298 0.91975 0.25430 1.00000
  Tb7 Tb 0.41298 0.41298 0.25430 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.15094 0.15094 0.54717 1.00000
  Y3 Y 0.84906 0.84906 0.45283 1.00000
  Ho1 Ho 0.33376 0.33376 0.99871 1.00000
  Ho2 Ho 0.66624 0.66624 0.00129 1.00000
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