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Ac2Tb4Dy3

Alexandria ALEX

Alex-ID: agm005646001 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Tb4Dy3
Alex-ID
agm005646001
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
317.33
ų
Cell a
6.9664
Å
Cell b
6.9664
Å
Cell c
8.7558
Å
α angle
99.12
°
β angle
99.12
°
γ angle
126.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb4Dy3
Ac
2.00 · 22.2%
Tb
4.00 · 44.4%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.1883
eV/atom
Corrected total energy
-38.8627
eV
Raw total energy
-38.8627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5236
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

TbDy5 Tb5Dy Ac

Computed at

2023-06-29 02:40:55.293784

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: agm005646001).

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 agm005646001
data_agm005646001
_cell_length_a     6.96635
_cell_length_b     6.96635
_cell_length_c     8.75576
_cell_angle_alpha  99.12213
_cell_angle_beta   99.12212
_cell_angle_gamma  126.97561
_cell_volume       317.33180
_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 0.61702 0.61702 0.23404 1.00000
  Ac2 Ac 0.38298 0.38298 0.76596 1.00000
  Tb1 Tb 0.33343 0.03992 0.37334 1.00000
  Tb2 Tb 0.66657 0.96008 0.62666 1.00000
  Tb3 Tb 0.96008 0.66657 0.62666 1.00000
  Tb4 Tb 0.03992 0.33343 0.37334 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
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