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Ac3La3Y4

Alexandria ALEX

Alex-ID: agm005685349 · Space group: Amm2 (#38)

Basic Information

Formula
Ac3La3Y4
Alex-ID
agm005685349
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
383.05
ų
Cell a
3.7806
Å
Cell b
10.0661
Å
Cell c
10.0661
Å
α angle
90.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La3Y4
Ac
3.00 · 30.0%
La
3.00 · 30.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-52.0591
eV
Raw total energy
-52.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.1890
Total magnetisation
-0.0035
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

La7Y LaY2 Ac

Computed at

2023-06-29 09:19:08.400377

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: agm005685349).

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 agm005685349
data_agm005685349
_cell_length_a     3.78061
_cell_length_b     10.06606
_cell_length_c     10.06606
_cell_angle_alpha  90.58561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.05242
_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 0.50088 0.99916 1.00000
  Ac2 Ac 0.00000 0.00084 0.49912 1.00000
  Ac3 Ac 0.50000 0.17562 0.82438 1.00000
  La1 La 0.50000 0.82267 0.17733 1.00000
  La2 La 0.50000 0.32642 0.32205 1.00000
  La3 La 0.50000 0.67795 0.67358 1.00000
  Y1 Y 0.00000 0.62148 0.37852 1.00000
  Y2 Y 0.00000 0.38525 0.61475 1.00000
  Y3 Y 0.00000 0.87385 0.88496 1.00000
  Y4 Y 0.00000 0.11504 0.12615 1.00000
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