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Ac12Dy4F

Alexandria ALEX

Alex-ID: agm099488192 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac12Dy4F
Alex-ID
agm099488192
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
665.85
ų
Cell a
11.0163
Å
Cell b
11.0163
Å
Cell c
5.4867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Dy4F
Ac
12.00 · 70.6%
Dy
4.00 · 23.5%
F
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.2736
eV/atom
Corrected total energy
-73.7874
eV
Raw total energy
-73.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Ac Dy AcF3

Computed at

2025-04-15 12:27:33

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: agm099488192).

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 agm099488192
data_agm099488192
_cell_length_a     11.01627
_cell_length_b     11.01627
_cell_length_c     5.48665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       665.85059
_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 0.00000 0.74423 0.50000 1.00000
  Ac2 Ac 0.50000 0.74866 0.50000 1.00000
  Ac3 Ac 0.00000 0.25577 0.50000 1.00000
  Ac4 Ac 0.50000 0.25134 0.50000 1.00000
  Ac5 Ac 0.74423 0.00000 0.50000 1.00000
  Ac6 Ac 0.25577 0.00000 0.50000 1.00000
  Ac7 Ac 0.74866 0.50000 0.50000 1.00000
  Ac8 Ac 0.25134 0.50000 0.50000 1.00000
  Ac9 Ac 0.00000 0.00000 0.00000 1.00000
  Ac10 Ac 0.50000 0.00000 0.00000 1.00000
  Ac11 Ac 0.00000 0.50000 0.00000 1.00000
  Ac12 Ac 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.75107 0.75107 0.00000 1.00000
  Dy2 Dy 0.24893 0.75107 0.00000 1.00000
  Dy3 Dy 0.75107 0.24893 0.00000 1.00000
  Dy4 Dy 0.24893 0.24893 0.00000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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