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Ac6Tb2Dy

Alexandria ALEX

Alex-ID: agm005684493 · Space group: C2/c (#15)

Basic Information

Formula
Ac6Tb2Dy
Alex-ID
agm005684493
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
742.46
ų
Cell a
7.7463
Å
Cell b
9.8816
Å
Cell c
9.8816
Å
α angle
78.99
°
β angle
90.14
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tb2Dy
Ac
12.00 · 66.7%
Tb
4.00 · 22.2%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.1646
eV/atom
Corrected total energy
-74.0755
eV
Raw total energy
-74.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2367_spg15

Decomposition

TbDy5 Tb5Dy Ac

Computed at

2023-07-09 20:23:24.843800

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: agm005684493).

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 agm005684493
data_agm005684493
_cell_length_a     7.74635
_cell_length_b     9.88157
_cell_length_c     9.88157
_cell_angle_alpha  78.98788
_cell_angle_beta   90.14295
_cell_angle_gamma  90.14295
_cell_volume       742.46386
_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 0.62951 0.59749 0.60745 1.00000
  Ac2 Ac 0.87049 0.39255 0.40251 1.00000
  Ac3 Ac 0.37049 0.40251 0.39255 1.00000
  Ac4 Ac 0.12951 0.60745 0.59749 1.00000
  Ac5 Ac 0.87695 0.89767 0.38639 1.00000
  Ac6 Ac 0.62305 0.61361 0.10233 1.00000
  Ac7 Ac 0.12305 0.10233 0.61361 1.00000
  Ac8 Ac 0.37695 0.38639 0.89767 1.00000
  Ac9 Ac 0.11133 0.65505 0.11172 1.00000
  Ac10 Ac 0.38867 0.88828 0.34495 1.00000
  Ac11 Ac 0.88867 0.34495 0.88828 1.00000
  Ac12 Ac 0.61133 0.11172 0.65505 1.00000
  Tb1 Tb 0.39229 0.79502 0.80545 1.00000
  Tb2 Tb 0.10771 0.19455 0.20498 1.00000
  Tb3 Tb 0.60771 0.20498 0.19455 1.00000
  Tb4 Tb 0.89229 0.80545 0.79502 1.00000
  Dy1 Dy 0.25000 0.02438 0.97562 1.00000
  Dy2 Dy 0.75000 0.97562 0.02438 1.00000
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