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Tb2Ho6In

Alexandria ALEX

Alex-ID: agm005682812 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Ho6In
Alex-ID
agm005682812
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
549.89
ų
Cell a
6.5028
Å
Cell b
11.0811
Å
Cell c
11.7990
Å
α angle
46.24
°
β angle
106.25
°
γ angle
116.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho6In
Tb
4.00 · 22.2%
Ho
12.00 · 66.7%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-79.9609
eV
Raw total energy
-79.9609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
26.5289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Tb2Ho7 Ho2In Tb2In

Computed at

2023-07-13 02:27:13.430314

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: agm005682812).

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 agm005682812
data_agm005682812
_cell_length_a     6.50276
_cell_length_b     11.08105
_cell_length_c     11.79899
_cell_angle_alpha  46.24351
_cell_angle_beta   106.24667
_cell_angle_gamma  116.33253
_cell_volume       549.89068
_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 0.88175 0.69049 0.75763 1.00000
  Tb2 Tb 0.24051 0.90537 0.48164 1.00000
  Tb3 Tb 0.11825 0.30951 0.24237 1.00000
  Tb4 Tb 0.75949 0.09463 0.51836 1.00000
  Ho1 Ho 0.34642 0.50979 0.71436 1.00000
  Ho2 Ho 0.20712 0.49225 0.42157 1.00000
  Ho3 Ho 0.65358 0.49021 0.28564 1.00000
  Ho4 Ho 0.79288 0.50775 0.57843 1.00000
  Ho5 Ho 0.67730 0.89464 0.36363 1.00000
  Ho6 Ho 0.45339 0.70004 0.88475 1.00000
  Ho7 Ho 0.32270 0.10536 0.63637 1.00000
  Ho8 Ho 0.54661 0.29996 0.11525 1.00000
  Ho9 Ho 0.06637 0.73244 0.02060 1.00000
  Ho10 Ho 0.10898 0.89278 0.19511 1.00000
  Ho11 Ho 0.93363 0.26756 0.97940 1.00000
  Ho12 Ho 0.89102 0.10722 0.80489 1.00000
  In1 In 0.42526 0.15855 0.88529 1.00000
  In2 In 0.57474 0.84145 0.11471 1.00000
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