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LiAcZnAu6

Alexandria ALEX

Alex-ID: agm005073745 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiAcZnAu6
Alex-ID
agm005073745
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
414.11
ų
Cell a
9.2044
Å
Cell b
6.1517
Å
Cell c
9.1721
Å
α angle
109.59
°
β angle
120.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcZnAu6
Li
2.00 · 11.1%
Ac
2.00 · 11.1%
Zn
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-58.8495
eV
Raw total energy
-58.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
5.6560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_120_spg74

Decomposition

LiZn2Au3 LiAu3 AcAu3

Computed at

2022-08-09 03:06:48.949910

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: agm005073745).

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 agm005073745
data_agm005073745
_cell_length_a     9.20440
_cell_length_b     6.15165
_cell_length_c     9.17212
_cell_angle_alpha  109.59354
_cell_angle_beta   120.11650
_cell_angle_gamma  90.00000
_cell_volume       414.10501
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.83776 0.58776 0.67553 1.00000
  Ac2 Ac 0.16224 0.41224 0.32447 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.36673 0.61673 0.73346 1.00000
  Au2 Au 0.92767 0.17767 0.85534 1.00000
  Au3 Au 0.83400 0.08058 0.19958 1.00000
  Au4 Au 0.36558 0.61899 0.19958 1.00000
  Au5 Au 0.36558 0.08058 0.19958 1.00000
  Au6 Au 0.83400 0.61899 0.19958 1.00000
  Au7 Au 0.63327 0.38327 0.26654 1.00000
  Au8 Au 0.07233 0.82233 0.14466 1.00000
  Au9 Au 0.16600 0.91942 0.80042 1.00000
  Au10 Au 0.63442 0.38101 0.80042 1.00000
  Au11 Au 0.63442 0.91942 0.80042 1.00000
  Au12 Au 0.16600 0.38101 0.80042 1.00000
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