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Tb(HoIn2)2

Alexandria ALEX

Alex-ID: agm005986375 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(HoIn2)2
Alex-ID
agm005986375
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.30
ų
Cell a
6.4160
Å
Cell b
6.4160
Å
Cell c
6.4160
Å
α angle
110.14
°
β angle
109.14
°
γ angle
109.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoIn2)2
Tb
1.00 · 14.3%
Ho
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-26.9769
eV
Raw total energy
-26.9769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Ho3In5 Tb3In5 HoIn

Computed at

2023-09-30 18:23:19

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: agm005986375).

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 agm005986375
data_agm005986375
_cell_length_a     6.41600
_cell_length_b     6.41600
_cell_length_c     6.41600
_cell_angle_alpha  110.14313
_cell_angle_beta   109.13631
_cell_angle_gamma  109.13631
_cell_volume       203.29512
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.50000 0.00000 1.00000
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