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Ac5(TbY)2

Alexandria ALEX

Alex-ID: agm009656784 · Space group: P-1 (#2)

Basic Information

Formula
Ac5(TbY)2
Alex-ID
agm009656784
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.95
ų
Cell a
6.6071
Å
Cell b
6.5791
Å
Cell c
8.5048
Å
α angle
75.19
°
β angle
82.56
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(TbY)2
Ac
5.00 · 55.6%
Tb
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-42.2050
eV
Raw total energy
-42.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_292_spg12

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2024-06-28 06:12:54.501417

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: agm009656784).

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 agm009656784
data_agm009656784
_cell_length_a     6.60714
_cell_length_b     6.57911
_cell_length_c     8.50485
_cell_angle_alpha  75.19113
_cell_angle_beta   82.55846
_cell_angle_gamma  80.40982
_cell_volume       350.95447
_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 0.65958 0.33994 0.67708 1.00000
  Ac2 Ac 0.34042 0.66006 0.32292 1.00000
  Ac3 Ac 0.22255 0.10961 0.55447 1.00000
  Ac4 Ac 0.77745 0.89039 0.44553 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.43868 0.22745 0.10706 1.00000
  Tb2 Tb 0.56132 0.77255 0.89294 1.00000
  Y1 Y 0.88757 0.44200 0.21193 1.00000
  Y2 Y 0.11243 0.55800 0.78807 1.00000
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