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Ac2La3Y4

Alexandria ALEX

Alex-ID: agm005623909 · Space group: Immm (#71)

Basic Information

Formula
Ac2La3Y4
Alex-ID
agm005623909
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
333.31
ų
Cell a
3.5985
Å
Cell b
10.1703
Å
Cell c
10.5848
Å
α angle
118.71
°
β angle
99.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Y4
Ac
2.00 · 22.2%
La
3.00 · 33.3%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
0.1585
eV/atom
Corrected total energy
-47.4249
eV
Raw total energy
-47.4249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5796
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C4_408_spg71

Decomposition

La7Y LaY2 Ac

Computed at

2023-06-29 06:59:27.083080

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: agm005623909).

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 agm005623909
data_agm005623909
_cell_length_a     3.59854
_cell_length_b     10.17029
_cell_length_c     10.58484
_cell_angle_alpha  118.71269
_cell_angle_beta   99.78683
_cell_angle_gamma  90.00001
_cell_volume       333.31062
_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 0.82462 0.00000 1.00000
  Ac2 Ac 1.00000 0.17538 1.00000 1.00000
  La1 La 0.66227 0.16227 0.32455 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.33773 0.83773 0.67545 1.00000
  Y1 Y 0.17119 0.84523 0.34237 1.00000
  Y2 Y 0.82881 0.50286 0.65763 1.00000
  Y3 Y 0.82881 0.15477 0.65763 1.00000
  Y4 Y 0.17119 0.49714 0.34237 1.00000
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