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Ac4Y8O

Alexandria ALEX

Alex-ID: agm097601366 · Space group: Amm2 (#38)

Basic Information

Formula
Ac4Y8O
Alex-ID
agm097601366
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
453.70
ų
Cell a
11.9539
Å
Cell b
3.6716
Å
Cell c
11.9540
Å
α angle
90.00
°
β angle
120.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Y8O
Ac
4.00 · 30.8%
Y
8.00 · 61.5%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.3698
eV/atom
Corrected total energy
-77.9034
eV
Raw total energy
-77.2011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
21.6476
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Y2O3 Ac Y

Computed at

2025-06-17 23:49:54

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: agm097601366).

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 agm097601366
data_agm097601366
_cell_length_a     11.95394
_cell_length_b     3.67163
_cell_length_c     11.95398
_cell_angle_alpha  90.00000
_cell_angle_beta   120.14668
_cell_angle_gamma  90.00000
_cell_volume       453.70033
_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 0.98659 0.00000 0.98661 1.00000
  Ac2 Ac 0.48826 0.00000 0.98397 1.00000
  Ac3 Ac 0.49939 0.00000 0.49937 1.00000
  Ac4 Ac 0.98396 0.00000 0.48826 1.00000
  Y1 Y 0.81269 0.50000 0.15355 1.00000
  Y2 Y 0.32514 0.50000 0.15004 1.00000
  Y3 Y 0.32499 0.50000 0.65655 1.00000
  Y4 Y 0.82242 0.50000 0.65372 1.00000
  Y5 Y 0.15006 0.50000 0.32512 1.00000
  Y6 Y 0.65658 0.50000 0.32502 1.00000
  Y7 Y 0.65366 0.50000 0.82239 1.00000
  Y8 Y 0.15356 0.50000 0.81271 1.00000
  O1 O 0.14271 0.50000 0.14270 1.00000
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