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TbHo3

Alexandria ALEX

Alex-ID: agm008802469 · Space group: Pmmn (#59)

Basic Information

Formula
TbHo3
Alex-ID
agm008802469
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
503.53
ų
Cell a
5.5840
Å
Cell b
6.2440
Å
Cell c
14.4416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3
Tb
4.00 · 25.0%
Ho
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
0.0057
eV/atom
Corrected total energy
-73.3806
eV
Raw total energy
-73.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.9585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5063_spg59

Decomposition

Tb2Ho7 Tb2Ho

Computed at

2024-05-15 21:06:15.922135

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: agm008802469).

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 agm008802469
data_agm008802469
_cell_length_a     5.58403
_cell_length_b     6.24400
_cell_length_c     14.44161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.53135
_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 0.83241 0.87497 1.00000
  Tb2 Tb 0.50000 0.16759 0.37497 1.00000
  Tb3 Tb 0.00000 0.83241 0.12503 1.00000
  Tb4 Tb 0.50000 0.16759 0.62503 1.00000
  Ho1 Ho 0.00000 0.83404 0.37500 1.00000
  Ho2 Ho 0.50000 0.16596 0.87500 1.00000
  Ho3 Ho 0.00000 0.83404 0.62500 1.00000
  Ho4 Ho 0.50000 0.16596 0.12500 1.00000
  Ho5 Ho 0.50000 0.66776 0.50000 1.00000
  Ho6 Ho 0.00000 0.33224 0.00000 1.00000
  Ho7 Ho 0.50000 0.66633 0.25013 1.00000
  Ho8 Ho 0.00000 0.33367 0.75013 1.00000
  Ho9 Ho 0.50000 0.66633 0.74987 1.00000
  Ho10 Ho 0.00000 0.33367 0.24987 1.00000
  Ho11 Ho 0.00000 0.33502 0.50000 1.00000
  Ho12 Ho 0.50000 0.66498 0.00000 1.00000
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