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AcTb8Dy3

Alexandria ALEX

Alex-ID: agm005961171 · Space group: Imm2 (#44)

Basic Information

Formula
AcTb8Dy3
Alex-ID
agm005961171
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
397.24
ų
Cell a
8.5364
Å
Cell b
8.5409
Å
Cell c
8.5283
Å
α angle
95.63
°
β angle
136.50
°
γ angle
100.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb8Dy3
Ac
1.00 · 8.3%
Tb
8.00 · 66.7%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-54.6163
eV
Raw total energy
-54.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
21.4984
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

TbDy5 Tb5Dy Ac

Computed at

2023-09-12 21:59:59

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: agm005961171).

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 agm005961171
data_agm005961171
_cell_length_a     8.53643
_cell_length_b     8.54094
_cell_length_c     8.52834
_cell_angle_alpha  95.62632
_cell_angle_beta   136.49589
_cell_angle_gamma  100.15429
_cell_volume       397.23613
_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 0.83646 0.00038 0.83626 1.00000
  Tb1 Tb 0.50203 0.17043 0.33124 1.00000
  Tb2 Tb 0.49792 0.66388 0.83412 1.00000
  Tb3 Tb 0.16139 0.82978 0.33121 1.00000
  Tb4 Tb 0.17062 0.33708 0.83354 1.00000
  Tb5 Tb 0.16966 0.42209 0.25602 1.00000
  Tb6 Tb 0.83283 0.08564 0.25542 1.00000
  Tb7 Tb 0.83368 0.57744 0.74758 1.00000
  Tb8 Tb 0.16919 0.91340 0.74748 1.00000
  Dy1 Dy 0.49727 0.74723 0.24522 1.00000
  Dy2 Dy 0.49684 0.25233 0.75009 1.00000
  Dy3 Dy 0.83212 0.50031 0.33183 1.00000
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