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Tb3Ho2In

Alexandria ALEX

Alex-ID: agm005668604 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb3Ho2In
Alex-ID
agm005668604
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.27
ų
Cell a
4.8578
Å
Cell b
4.8760
Å
Cell c
7.9113
Å
α angle
107.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2In
Tb
3.00 · 50.0%
Ho
2.00 · 33.3%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-26.7530
eV
Raw total energy
-26.7530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
6.9834
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Tb2Ho7 Tb2Ho Tb2In

Computed at

2023-08-18 21:48:09.066904

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: agm005668604).

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 agm005668604
data_agm005668604
_cell_length_a     4.85777
_cell_length_b     4.87605
_cell_length_c     7.91134
_cell_angle_alpha  107.94887
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.27363
_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 0.50000 0.16830 0.33659 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.83170 0.66341 1.00000
  Ho1 Ho 0.00000 0.66224 0.32448 1.00000
  Ho2 Ho 0.00000 0.33776 0.67552 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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