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Tb3(Ho2In)2

Alexandria ALEX

Alex-ID: agm003333306 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(Ho2In)2
Alex-ID
agm003333306
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.93
ų
Cell a
5.2891
Å
Cell b
6.7750
Å
Cell c
9.4313
Å
α angle
59.61
°
β angle
73.74
°
γ angle
67.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Ho2In)2
Tb
3.00 · 33.3%
Ho
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.1904
eV/atom
Corrected total energy
-39.4635
eV
Raw total energy
-39.4635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4770
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

Tb2Ho7 Ho2In Tb2In

Computed at

2022-01-29 15:45:25.311586

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: agm003333306).

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 agm003333306
data_agm003333306
_cell_length_a     5.28915
_cell_length_b     6.77499
_cell_length_c     9.43130
_cell_angle_alpha  59.60549
_cell_angle_beta   73.73835
_cell_angle_gamma  67.02521
_cell_volume       266.93496
_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 0.57513 0.19522 0.65469 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.42487 0.80478 0.34531 1.00000
  Ho1 Ho 0.33055 0.37353 0.96507 1.00000
  Ho2 Ho 0.87760 0.58710 0.65748 1.00000
  Ho3 Ho 0.12240 0.41290 0.34252 1.00000
  Ho4 Ho 0.66945 0.62647 0.03493 1.00000
  In1 In 0.78688 0.10795 0.31799 1.00000
  In2 In 0.21312 0.89205 0.68201 1.00000
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