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Ac(TbHo2)2

Alexandria ALEX

Alex-ID: agm003445461 · Space group: P1 (#1)

Basic Information

Formula
Ac(TbHo2)2
Alex-ID
agm003445461
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
474.66
ų
Cell a
9.3287
Å
Cell b
9.0066
Å
Cell c
8.9016
Å
α angle
136.81
°
β angle
107.56
°
γ angle
86.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TbHo2)2
Ac
2.00 · 14.3%
Tb
4.00 · 28.6%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.1453
eV/atom
Corrected total energy
-61.3407
eV
Raw total energy
-61.3407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
19.3610
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1179_spg1

Decomposition

Tb2Ho7 Tb2Ho Ac

Computed at

2022-02-20 02:30:16.870221

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: agm003445461).

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 agm003445461
data_agm003445461
_cell_length_a     9.32871
_cell_length_b     9.00659
_cell_length_c     8.90161
_cell_angle_alpha  136.80869
_cell_angle_beta   107.56193
_cell_angle_gamma  86.08846
_cell_volume       474.65548
_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 0.97591 0.69940 0.55488 1.00000
  Ac2 Ac 0.19011 0.34312 0.11359 1.00000
  Tb1 Tb 0.73917 0.34934 0.94597 1.00000
  Tb2 Tb 0.74533 0.97875 0.35227 1.00000
  Tb3 Tb 0.60165 0.24457 0.18554 1.00000
  Tb4 Tb 0.09830 0.36697 0.67780 1.00000
  Ho1 Ho 0.93532 0.07365 0.11986 1.00000
  Ho2 Ho 0.43292 0.62575 0.10788 1.00000
  Ho3 Ho 0.73988 0.55128 0.75287 1.00000
  Ho4 Ho 0.61936 0.80127 0.61190 1.00000
  Ho5 Ho 0.37041 0.15452 0.38327 1.00000
  Ho6 Ho 0.35263 0.05277 0.68056 1.00000
  Ho7 Ho 0.38538 0.72996 0.79972 1.00000
  Ho8 Ho 0.06363 0.77863 0.21388 1.00000
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