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Ac3La2Y3

Alexandria ALEX

Alex-ID: agm005572992 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac3La2Y3
Alex-ID
agm005572992
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
624.38
ų
Cell a
6.8319
Å
Cell b
10.2728
Å
Cell c
10.2728
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La2Y3
Ac
6.00 · 37.5%
La
4.00 · 25.0%
Y
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1893
eV/atom
Corrected total energy
-80.1101
eV
Raw total energy
-80.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
33.9604
Total magnetisation
0.0211
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

La7Y LaY2 Ac

Computed at

2023-06-06 09:28:42.791685

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: agm005572992).

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 agm005572992
data_agm005572992
_cell_length_a     6.83192
_cell_length_b     10.27279
_cell_length_c     10.27280
_cell_angle_alpha  60.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       624.38296
_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 0.75000 1.00000 0.23135 1.00000
  Ac2 Ac 0.75000 0.23135 0.76865 1.00000
  Ac3 Ac 0.75000 0.76865 1.00000 1.00000
  Ac4 Ac 0.25000 0.00000 0.76865 1.00000
  Ac5 Ac 0.25000 0.76865 0.23135 1.00000
  Ac6 Ac 0.25000 0.23135 0.00000 1.00000
  La1 La 0.00000 0.33333 0.33333 1.00000
  La2 La 0.50000 0.66667 0.66667 1.00000
  La3 La 0.00000 0.66667 0.66667 1.00000
  La4 La 0.50000 0.33333 0.33333 1.00000
  Y1 Y 0.75000 0.00000 0.58786 1.00000
  Y2 Y 0.75000 0.58786 0.41214 1.00000
  Y3 Y 0.75000 0.41214 1.00000 1.00000
  Y4 Y 0.25000 1.00000 0.41214 1.00000
  Y5 Y 0.25000 0.41214 0.58786 1.00000
  Y6 Y 0.25000 0.58786 0.00000 1.00000
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