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LiCaBeAu6

Alexandria ALEX

Alex-ID: agm005073795 · Space group: Imma (#74)

Basic Information

Formula
LiCaBeAu6
Alex-ID
agm005073795
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
337.52
ų
Cell a
6.9405
Å
Cell b
8.8283
Å
Cell c
7.8658
Å
α angle
124.14
°
β angle
116.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaBeAu6
Li
2.00 · 11.1%
Ca
2.00 · 11.1%
Be
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.3250
eV/atom
Corrected total energy
-60.4623
eV
Raw total energy
-60.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
6.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

CaBeAu3 LiAu3

Computed at

2022-08-07 20:40:54.891565

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: agm005073795).

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 agm005073795
data_agm005073795
_cell_length_a     6.94048
_cell_length_b     8.82827
_cell_length_c     7.86579
_cell_angle_alpha  124.13754
_cell_angle_beta   116.17931
_cell_angle_gamma  90.00000
_cell_volume       337.51854
_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
  Ca1 Ca 0.71556 0.46556 0.43112 1.00000
  Ca2 Ca 0.28444 0.53444 0.56888 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.56623 0.81623 0.13245 1.00000
  Au2 Au 0.99693 0.24693 0.99386 1.00000
  Au3 Au 0.91027 0.12940 0.25149 1.00000
  Au4 Au 0.34121 0.62209 0.25149 1.00000
  Au5 Au 0.34121 0.12940 0.25149 1.00000
  Au6 Au 0.91027 0.62209 0.25149 1.00000
  Au7 Au 0.43377 0.18377 0.86755 1.00000
  Au8 Au 0.00307 0.75307 0.00614 1.00000
  Au9 Au 0.08973 0.87060 0.74851 1.00000
  Au10 Au 0.65879 0.37791 0.74851 1.00000
  Au11 Au 0.65879 0.87060 0.74851 1.00000
  Au12 Au 0.08973 0.37791 0.74851 1.00000
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