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AcTb3Ho7

Alexandria ALEX

Alex-ID: agm003583802 · Space group: P3m1 (#156)

Basic Information

Formula
AcTb3Ho7
Alex-ID
agm003583802
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
376.76
ų
Cell a
8.6727
Å
Cell b
7.0825
Å
Cell c
7.0825
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3Ho7
Ac
1.00 · 9.1%
Tb
3.00 · 27.3%
Ho
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
0.2158
eV/atom
Corrected total energy
-47.6809
eV
Raw total energy
-47.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5601
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Tb2Ho7 Tb2Ho Ac

Computed at

2022-04-03 01:52:54.987287

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: agm003583802).

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 agm003583802
data_agm003583802
_cell_length_a     8.67265
_cell_length_b     7.08254
_cell_length_c     7.08254
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.75598
_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
  Ac1 Ac 0.44728 0.33333 0.66667 1.00000
  Tb1 Tb 0.78794 0.50170 0.49830 1.00000
  Tb2 Tb 0.78794 0.50170 0.00339 1.00000
  Tb3 Tb 0.78794 0.99661 0.49830 1.00000
  Ho1 Ho 0.11476 0.16652 0.83348 1.00000
  Ho2 Ho 0.11476 0.16652 0.33305 1.00000
  Ho3 Ho 0.11861 0.66667 0.33333 1.00000
  Ho4 Ho 0.44704 0.83209 0.16791 1.00000
  Ho5 Ho 0.44704 0.33583 0.16791 1.00000
  Ho6 Ho 0.44704 0.83209 0.66417 1.00000
  Ho7 Ho 0.11476 0.66695 0.83348 1.00000
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