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TbHoIn

Alexandria ALEX

Alex-ID: agm070169263 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TbHoIn
Alex-ID
agm070169263
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
169.55
ų
Cell a
5.3920
Å
Cell b
5.3920
Å
Cell c
6.7338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoIn
Tb
2.00 · 33.3%
Ho
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.3418
eV/atom
Corrected total energy
-26.0120
eV
Raw total energy
-26.0120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4672
Total magnetisation
0.0170
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

Ho2In Tb2In

Computed at

2024-12-10 23:42:45

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: agm070169263).

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 agm070169263
data_agm070169263
_cell_length_a     5.39201
_cell_length_b     5.39201
_cell_length_c     6.73377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.54672
_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 0.66667 0.33333 0.75000 1.00000
  Tb2 Tb 0.33333 0.66667 0.25000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.75000 1.00000
  In2 In 0.66667 0.33333 0.25000 1.00000
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