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Ac12La5Dy2

Alexandria ALEX

Alex-ID: agm005676294 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac12La5Dy2
Alex-ID
agm005676294
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
795.60
ų
Cell a
6.7264
Å
Cell b
11.5106
Å
Cell c
11.5106
Å
α angle
66.50
°
β angle
78.97
°
γ angle
78.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12La5Dy2
Ac
12.00 · 63.2%
La
5.00 · 26.3%
Dy
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-81.1579
eV
Raw total energy
-81.1579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

La5Dy LaDy4 Ac

Computed at

2023-06-25 22:07:49.431235

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: agm005676294).

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 agm005676294
data_agm005676294
_cell_length_a     6.72639
_cell_length_b     11.51061
_cell_length_c     11.51061
_cell_angle_alpha  66.49812
_cell_angle_beta   78.96916
_cell_angle_gamma  78.96915
_cell_volume       795.60143
_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 0.00839 0.89079 0.89079 1.00000
  Ac2 Ac 0.20336 0.54541 0.06379 1.00000
  Ac3 Ac 0.20336 0.06379 0.54541 1.00000
  Ac4 Ac 0.62914 0.64741 0.15008 1.00000
  Ac5 Ac 0.62914 0.15008 0.64741 1.00000
  Ac6 Ac 0.27247 0.44162 0.44162 1.00000
  Ac7 Ac 0.72753 0.55838 0.55838 1.00000
  Ac8 Ac 0.37086 0.35259 0.84992 1.00000
  Ac9 Ac 0.37086 0.84992 0.35259 1.00000
  Ac10 Ac 0.79664 0.45459 0.93621 1.00000
  Ac11 Ac 0.79664 0.93621 0.45459 1.00000
  Ac12 Ac 0.99161 0.10921 0.10921 1.00000
  La1 La 0.43814 0.21156 0.21156 1.00000
  La2 La 0.85702 0.31484 0.31484 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.14298 0.68516 0.68516 1.00000
  La5 La 0.56186 0.78844 0.78844 1.00000
  Dy1 Dy 0.00000 0.23895 0.76105 1.00000
  Dy2 Dy 1.00000 0.76105 0.23895 1.00000
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