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Ac2(TbDy2)3

Alexandria ALEX

Alex-ID: agm005607119 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(TbDy2)3
Alex-ID
agm005607119
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.29
ų
Cell a
6.1964
Å
Cell b
6.1998
Å
Cell c
11.9999
Å
α angle
85.04
°
β angle
80.05
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(TbDy2)3
Ac
2.00 · 18.2%
Tb
3.00 · 27.3%
Dy
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
0.1885
eV/atom
Corrected total energy
-47.6632
eV
Raw total energy
-47.6632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8429
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

TbDy5 Tb5Dy Ac

Computed at

2023-06-13 00:08:33.644113

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: agm005607119).

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 agm005607119
data_agm005607119
_cell_length_a     6.19640
_cell_length_b     6.19978
_cell_length_c     11.99988
_cell_angle_alpha  85.04456
_cell_angle_beta   80.04606
_cell_angle_gamma  60.01806
_cell_volume       393.29237
_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 0.16685 0.66631 0.50000 1.00000
  Ac2 Ac 0.83315 0.33369 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.33518 0.32965 0.00000 1.00000
  Tb3 Tb 0.66482 0.67035 1.00000 1.00000
  Dy1 Dy 0.41338 0.66716 0.75985 1.00000
  Dy2 Dy 0.74618 0.00000 0.75974 1.00000
  Dy3 Dy 0.08054 0.33284 0.75985 1.00000
  Dy4 Dy 0.25382 1.00000 0.24026 1.00000
  Dy5 Dy 0.58662 0.33284 0.24015 1.00000
  Dy6 Dy 0.91946 0.66716 0.24015 1.00000
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