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Tb5Ho3

Alexandria ALEX

Alex-ID: agm010194271 · Space group: Amm2 (#38)

Basic Information

Formula
Tb5Ho3
Alex-ID
agm010194271
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
501.74
ų
Cell a
7.0828
Å
Cell b
7.0828
Å
Cell c
10.0015
Å
α angle
90.01
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho3
Tb
10.00 · 62.5%
Ho
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-73.5347
eV
Raw total energy
-73.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.8345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

Tb2Ho7 Tb2Ho

Computed at

2024-05-15 20:51:07.706791

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: agm010194271).

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 agm010194271
data_agm010194271
_cell_length_a     7.08284
_cell_length_b     7.08284
_cell_length_c     10.00152
_cell_angle_alpha  90.01132
_cell_angle_beta   90.01132
_cell_angle_gamma  89.98694
_cell_volume       501.74277
_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 0.99915 0.00085 0.00000 1.00000
  Tb2 Tb 0.49994 0.00067 0.00000 1.00000
  Tb3 Tb 0.24954 0.25033 0.25061 1.00000
  Tb4 Tb 0.24975 0.25035 0.74939 1.00000
  Tb5 Tb 0.99933 0.50006 1.00000 1.00000
  Tb6 Tb 0.49992 0.50008 0.50000 1.00000
  Tb7 Tb 0.24968 0.75032 0.25046 1.00000
  Tb8 Tb 0.24968 0.75032 0.74954 1.00000
  Tb9 Tb 0.74965 0.75025 0.25061 1.00000
  Tb10 Tb 0.74967 0.75046 0.74939 1.00000
  Ho1 Ho 0.99939 0.00061 0.50000 1.00000
  Ho2 Ho 0.50008 0.00073 0.50000 1.00000
  Ho3 Ho 0.74953 0.25027 0.25068 1.00000
  Ho4 Ho 0.74973 0.25047 0.74932 1.00000
  Ho5 Ho 0.99927 0.49992 0.50000 1.00000
  Ho6 Ho 0.50014 0.49986 0.00000 1.00000
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