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Ac3LaY8

Alexandria ALEX

Alex-ID: agm006010282 · Space group: Immm (#71)

Basic Information

Formula
Ac3LaY8
Alex-ID
agm006010282
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
460.78
ų
Cell a
9.0087
Å
Cell b
9.0087
Å
Cell c
9.0073
Å
α angle
98.94
°
β angle
137.40
°
γ angle
96.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3LaY8
Ac
3.00 · 25.0%
La
1.00 · 8.3%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2548
eV/atom
Formation energy
0.2513
eV/atom
Corrected total energy
-65.9417
eV
Raw total energy
-65.9417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
19.4421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

LaY2 Ac Y

Computed at

2023-09-13 05:26:12

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: agm006010282).

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 agm006010282
data_agm006010282
_cell_length_a     9.00871
_cell_length_b     9.00874
_cell_length_c     9.00734
_cell_angle_alpha  98.94043
_cell_angle_beta   137.40307
_cell_angle_gamma  96.23421
_cell_volume       460.77844
_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 0.49990 0.75321 0.25311 1.00000
  Ac2 Ac 0.50010 0.24680 0.74689 1.00000
  Ac3 Ac 0.00001 0.50001 0.50000 1.00000
  La1 La 0.99999 0.99999 1.00000 1.00000
  Y1 Y 0.49550 0.24409 0.25130 1.00000
  Y2 Y 0.50450 0.75592 0.74873 1.00000
  Y3 Y 0.00720 0.75578 0.25127 1.00000
  Y4 Y 0.99280 0.24421 0.74870 1.00000
  Y5 Y 0.17706 0.42626 0.24934 1.00000
  Y6 Y 0.82312 0.07226 0.24936 1.00000
  Y7 Y 0.82290 0.57376 0.75064 1.00000
  Y8 Y 0.17692 0.92772 0.75066 1.00000
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