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Ac4La3Y2

Alexandria ALEX

Alex-ID: agm005591663 · Space group: C2/m (#12)

Basic Information

Formula
Ac4La3Y2
Alex-ID
agm005591663
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.13
ų
Cell a
3.8654
Å
Cell b
8.1009
Å
Cell c
13.5999
Å
α angle
61.21
°
β angle
90.00
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4La3Y2
Ac
4.00 · 44.4%
La
3.00 · 33.3%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
0.0977
eV/atom
Corrected total energy
-43.2630
eV
Raw total energy
-43.2630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_729_spg12

Decomposition

La7Y LaY2 Ac

Computed at

2023-06-29 08:29:29.478960

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: agm005591663).

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 agm005591663
data_agm005591663
_cell_length_a     3.86544
_cell_length_b     8.10090
_cell_length_c     13.59994
_cell_angle_alpha  61.21225
_cell_angle_beta   90.00000
_cell_angle_gamma  103.80280
_cell_volume       359.13416
_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 0.63001 0.26003 0.11985 1.00000
  Ac2 Ac 0.11830 0.23660 0.63887 1.00000
  Ac3 Ac 0.88170 0.76340 0.36113 1.00000
  Ac4 Ac 0.36999 0.73997 0.88015 1.00000
  La1 La 0.38967 0.77934 0.59817 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.61033 0.22066 0.40183 1.00000
  Y1 Y 0.29742 0.59483 0.18443 1.00000
  Y2 Y 0.70258 0.40517 0.81557 1.00000
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