Navigation

HEAS Data Platform · Materials Science Database

Ac2TbDyAu2

Alexandria ALEX

Alex-ID: agm047787091 · Space group: Ibam (#72)

Basic Information

Formula
Ac2TbDyAu2
Alex-ID
agm047787091
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
379.63
ų
Cell a
9.0748
Å
Cell b
9.0748
Å
Cell c
9.0748
Å
α angle
134.06
°
β angle
134.06
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TbDyAu2
Ac
4.00 · 33.3%
Tb
2.00 · 16.7%
Dy
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5771
eV/atom
Corrected total energy
-54.9409
eV
Raw total energy
-54.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.4996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_99_spg72

Decomposition

Ac7Au3 TbDyAu TbAu DyAu

Computed at

2024-11-05 06:00:00.281043

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: agm047787091).

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 agm047787091
data_agm047787091
_cell_length_a     9.07480
_cell_length_b     9.07480
_cell_length_c     9.07480
_cell_angle_alpha  134.06296
_cell_angle_beta   134.06005
_cell_angle_gamma  66.99196
_cell_volume       379.62512
_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 0.56263 0.31048 0.25215 1.00000
  Ac2 Ac 0.43737 0.68952 0.74785 1.00000
  Ac3 Ac 0.94167 0.18952 0.75215 1.00000
  Ac4 Ac 0.05833 0.81048 0.24785 1.00000
  Tb1 Tb 0.50000 0.75000 0.25000 1.00000
  Tb2 Tb 0.50000 0.25000 0.75000 1.00000
  Dy1 Dy 0.00000 0.75000 0.75000 1.00000
  Dy2 Dy 0.00000 0.25000 0.25000 1.00000
  Au1 Au 0.14280 0.39438 0.74842 1.00000
  Au2 Au 0.64595 0.89438 0.75158 1.00000
  Au3 Au 0.35405 0.10562 0.24842 1.00000
  Au4 Au 0.85720 0.60562 0.25158 1.00000
Get direct link