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Tb13Ho3

Alexandria ALEX

Alex-ID: agm044304426 · Space group: Cmmm (#65)

Basic Information

Formula
Tb13Ho3
Alex-ID
agm044304426
Elements
2
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
504.48
ų
Cell a
6.1417
Å
Cell b
6.1417
Å
Cell c
14.1727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb13Ho3
Tb
13.00 · 81.3%
Ho
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-73.6593
eV
Raw total energy
-73.6593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
22.6460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_25_spg38

Decomposition

Tb5Ho Tb2Ho

Computed at

2024-11-27 02:20:20.001643

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: agm044304426).

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 agm044304426
data_agm044304426
_cell_length_a     6.14172
_cell_length_b     6.14172
_cell_length_c     14.17270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.32684
_cell_volume       504.47692
_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
  Tb2 Tb 0.00000 0.00000 0.25023 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.00000 0.00000 0.74977 1.00000
  Tb5 Tb 0.00000 0.50000 0.12535 1.00000
  Tb6 Tb 0.00000 0.50000 0.37518 1.00000
  Tb7 Tb 0.00000 0.50000 0.62482 1.00000
  Tb8 Tb 0.00000 0.50000 0.87465 1.00000
  Tb9 Tb 0.50000 0.00000 0.12535 1.00000
  Tb10 Tb 0.50000 0.00000 0.37518 1.00000
  Tb11 Tb 0.50000 0.00000 0.62482 1.00000
  Tb12 Tb 0.50000 0.00000 0.87465 1.00000
  Tb13 Tb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.25034 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.74966 1.00000
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