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Ac8La4Au

Alexandria ALEX

Alex-ID: agm097401353 · Space group: Imm2 (#44)

Basic Information

Formula
Ac8La4Au
Alex-ID
agm097401353
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
535.40
ų
Cell a
3.9959
Å
Cell b
12.6614
Å
Cell c
12.3102
Å
α angle
60.92
°
β angle
90.00
°
γ angle
99.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8La4Au
Ac
8.00 · 61.5%
La
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.0594
eV/atom
Corrected total energy
-56.6262
eV
Raw total energy
-56.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

La7Au3 AcLa11 Ac

Computed at

2025-06-16 09:08:08

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: agm097401353).

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 agm097401353
data_agm097401353
_cell_length_a     3.99595
_cell_length_b     12.66141
_cell_length_c     12.31015
_cell_angle_alpha  60.91814
_cell_angle_beta   89.99767
_cell_angle_gamma  99.05463
_cell_volume       535.40152
_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 0.45698 0.14613 0.17970 1.00000
  Ac2 Ac 0.19950 0.62933 0.18535 1.00000
  Ac3 Ac 0.24002 0.71125 0.64440 1.00000
  Ac4 Ac 0.45702 0.14611 0.67411 1.00000
  Ac5 Ac 0.79633 0.82324 0.30502 1.00000
  Ac6 Ac 0.55525 0.33931 0.33032 1.00000
  Ac7 Ac 0.58244 0.39463 0.80267 1.00000
  Ac8 Ac 0.79637 0.82326 0.87179 1.00000
  La1 La 0.94117 0.11348 0.94323 1.00000
  La2 La 0.12081 0.47221 0.00909 1.00000
  La3 La 0.12086 0.47217 0.51871 1.00000
  La4 La 0.89433 0.02059 0.48968 1.00000
  Au1 Au 0.33892 0.90829 0.04592 1.00000
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