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Ac3(LaY)4

Alexandria ALEX

Alex-ID: agm005693897 · Space group: Immm (#71)

Basic Information

Formula
Ac3(LaY)4
Alex-ID
agm005693897
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
410.13
ų
Cell a
3.6890
Å
Cell b
5.9192
Å
Cell c
19.1016
Å
α angle
81.13
°
β angle
84.44
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(LaY)4
Ac
3.00 · 27.3%
La
4.00 · 36.4%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
0.0524
eV/atom
Corrected total energy
-57.3106
eV
Raw total energy
-57.3106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

La7Y LaY2 Ac

Computed at

2023-07-02 02:42:33.258873

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: agm005693897).

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 agm005693897
data_agm005693897
_cell_length_a     3.68897
_cell_length_b     5.91919
_cell_length_c     19.10160
_cell_angle_alpha  81.13241
_cell_angle_beta   84.43875
_cell_angle_gamma  89.98565
_cell_volume       410.12672
_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 0.13725 0.63722 0.72625 1.00000
  Ac2 Ac 0.86281 0.36285 0.27370 1.00000
  Ac3 Ac 0.00001 0.00002 1.00000 1.00000
  La1 La 0.59195 0.09236 0.81607 1.00000
  La2 La 0.26628 0.26626 0.46740 1.00000
  La3 La 0.73370 0.73372 0.53269 1.00000
  La4 La 0.40806 0.90768 0.18391 1.00000
  Y1 Y 0.54603 0.54602 0.90936 1.00000
  Y2 Y 0.45402 0.45403 0.09060 1.00000
  Y3 Y 0.31723 0.81698 0.36541 1.00000
  Y4 Y 0.68279 0.18303 0.63461 1.00000
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