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Tb3Ho5

Alexandria ALEX

Alex-ID: agm010194601 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Ho5
Alex-ID
agm010194601
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
505.84
ų
Cell a
8.3908
Å
Cell b
8.3908
Å
Cell c
7.2271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho5
Tb
6.00 · 37.5%
Ho
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-73.4438
eV
Raw total energy
-73.4438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
28.2987
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

Tb2Ho7 Tb2Ho

Computed at

2024-04-24 13:37:47.398291

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: agm010194601).

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 agm010194601
data_agm010194601
_cell_length_a     8.39078
_cell_length_b     8.39078
_cell_length_c     7.22714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.21050
_cell_volume       505.84121
_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 0.95807 0.04193 0.50000 1.00000
  Tb2 Tb 0.04138 0.45831 0.50000 1.00000
  Tb3 Tb 0.20853 0.79147 0.75093 1.00000
  Tb4 Tb 0.20853 0.79147 0.24907 1.00000
  Tb5 Tb 0.54169 0.95862 0.50000 1.00000
  Tb6 Tb 0.45874 0.54126 0.00000 1.00000
  Ho1 Ho 0.95813 0.04187 0.00000 1.00000
  Ho2 Ho 0.03999 0.45740 0.00000 1.00000
  Ho3 Ho 0.29198 0.20867 0.75030 1.00000
  Ho4 Ho 0.29198 0.20867 0.24970 1.00000
  Ho5 Ho 0.54260 0.96001 0.00000 1.00000
  Ho6 Ho 0.45904 0.54096 0.50000 1.00000
  Ho7 Ho 0.70834 0.29166 0.75022 1.00000
  Ho8 Ho 0.70834 0.29166 0.24978 1.00000
  Ho9 Ho 0.79133 0.70802 0.75030 1.00000
  Ho10 Ho 0.79133 0.70802 0.24970 1.00000
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