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Tb5HoIn6

Alexandria ALEX

Alex-ID: agm006116300 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5HoIn6
Alex-ID
agm006116300
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.96
ų
Cell a
5.3355
Å
Cell b
7.5132
Å
Cell c
8.4395
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5HoIn6
Tb
5.00 · 41.7%
Ho
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4576
eV/atom
Corrected total energy
-49.8493
eV
Raw total energy
-49.8493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
5.4871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tb5HoIn6

Computed at

2023-08-28 21:23:39.505941

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: agm006116300).

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 agm006116300
data_agm006116300
_cell_length_a     5.33552
_cell_length_b     7.51316
_cell_length_c     8.43951
_cell_angle_alpha  90.00365
_cell_angle_beta   71.57257
_cell_angle_gamma  90.01155
_cell_volume       320.96423
_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 0.66729 0.50000 0.66542 1.00000
  Tb2 Tb 0.33356 0.00000 0.33287 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66644 1.00000 0.66713 1.00000
  Tb5 Tb 0.33271 0.50000 0.33458 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83395 0.75102 0.33207 1.00000
  In2 In 0.83398 0.24898 0.33207 1.00000
  In3 In 0.49997 0.24932 1.00000 1.00000
  In4 In 0.50003 0.75068 0.00000 1.00000
  In5 In 0.16602 0.75102 0.66793 1.00000
  In6 In 0.16605 0.24898 0.66793 1.00000
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