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LiAcBeAu6

Alexandria ALEX

Alex-ID: agm005073796 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiAcBeAu6
Alex-ID
agm005073796
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
366.68
ų
Cell a
7.4246
Å
Cell b
8.9732
Å
Cell c
8.0126
Å
α angle
124.05
°
β angle
117.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcBeAu6
Li
2.00 · 11.1%
Ac
2.00 · 11.1%
Be
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.3314
eV/atom
Corrected total energy
-64.7914
eV
Raw total energy
-64.7914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
5.5040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

Li2BeAu5 Li(BeAu)6 LiAu3 AcAu3

Computed at

2022-08-07 20:55:33.518676

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: agm005073796).

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 agm005073796
data_agm005073796
_cell_length_a     7.42459
_cell_length_b     8.97321
_cell_length_c     8.01265
_cell_angle_alpha  124.05170
_cell_angle_beta   117.60056
_cell_angle_gamma  90.00000
_cell_volume       366.67603
_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
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.72643 0.47643 0.45286 1.00000
  Ac2 Ac 0.27357 0.52357 0.54714 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.56751 0.81751 0.13503 1.00000
  Au2 Au 0.97177 0.22177 0.94354 1.00000
  Au3 Au 0.89883 0.12027 0.24684 1.00000
  Au4 Au 0.34801 0.62657 0.24684 1.00000
  Au5 Au 0.34801 0.12027 0.24684 1.00000
  Au6 Au 0.89883 0.62657 0.24684 1.00000
  Au7 Au 0.43249 0.18249 0.86497 1.00000
  Au8 Au 0.02823 0.77823 0.05646 1.00000
  Au9 Au 0.10117 0.87973 0.75316 1.00000
  Au10 Au 0.65199 0.37343 0.75316 1.00000
  Au11 Au 0.65199 0.87973 0.75316 1.00000
  Au12 Au 0.10117 0.37343 0.75316 1.00000
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