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Ac5(La6Y)2

Alexandria ALEX

Alex-ID: agm005647836 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(La6Y)2
Alex-ID
agm005647836
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
732.90
ų
Cell a
6.4870
Å
Cell b
11.2225
Å
Cell c
11.2225
Å
α angle
66.82
°
β angle
79.50
°
γ angle
79.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(La6Y)2
Ac
5.00 · 26.3%
La
12.00 · 63.2%
Y
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
0.0887
eV/atom
Corrected total energy
-90.9132
eV
Raw total energy
-90.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

La7Y LaY2 Ac

Computed at

2023-06-26 13:22:01.432450

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: agm005647836).

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 agm005647836
data_agm005647836
_cell_length_a     6.48697
_cell_length_b     11.22251
_cell_length_c     11.22250
_cell_angle_alpha  66.81508
_cell_angle_beta   79.49924
_cell_angle_gamma  79.49915
_cell_volume       732.90120
_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 0.43323 0.21588 0.21588 1.00000
  Ac2 Ac 0.85826 0.32876 0.32876 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.14174 0.67124 0.67124 1.00000
  Ac5 Ac 0.56677 0.78412 0.78412 1.00000
  La1 La 0.00316 0.87802 0.87802 1.00000
  La2 La 0.19367 0.55749 0.04748 1.00000
  La3 La 0.19367 0.04748 0.55749 1.00000
  La4 La 0.61104 0.64242 0.15695 1.00000
  La5 La 0.61104 0.15695 0.64242 1.00000
  La6 La 0.27381 0.44897 0.44897 1.00000
  La7 La 0.72619 0.55103 0.55103 1.00000
  La8 La 0.38896 0.35758 0.84305 1.00000
  La9 La 0.38896 0.84305 0.35758 1.00000
  La10 La 0.80633 0.44251 0.95252 1.00000
  La11 La 0.80633 0.95252 0.44251 1.00000
  La12 La 0.99684 0.12198 0.12198 1.00000
  Y1 Y 1.00000 0.22823 0.77177 1.00000
  Y2 Y 0.00000 0.77177 0.22823 1.00000
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