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LiCa4Au

Alexandria ALEX

Alex-ID: agm005808061 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCa4Au
Alex-ID
agm005808061
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
398.12
ų
Cell a
6.1318
Å
Cell b
7.4526
Å
Cell c
9.6940
Å
α angle
90.00
°
β angle
116.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa4Au
Li
2.00 · 16.7%
Ca
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.2702
eV/atom
Corrected total energy
-29.6417
eV
Raw total energy
-29.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
9.5008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1302_spg11

Decomposition

Ca3Au Li2Ca Ca

Computed at

2023-07-28 23:26:00.400096

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: agm005808061).

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 agm005808061
data_agm005808061
_cell_length_a     6.13177
_cell_length_b     7.45264
_cell_length_c     9.69401
_cell_angle_alpha  90.00000
_cell_angle_beta   116.01186
_cell_angle_gamma  90.00000
_cell_volume       398.12169
_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 0.28327 0.25000 0.06748 1.00000
  Li2 Li 0.71673 0.75000 0.93252 1.00000
  Ca1 Ca 0.57808 0.25000 0.43802 1.00000
  Ca2 Ca 0.42192 0.75000 0.56198 1.00000
  Ca3 Ca 0.63736 0.25000 0.85728 1.00000
  Ca4 Ca 0.36264 0.75000 0.14272 1.00000
  Ca5 Ca 0.93253 0.01086 0.25878 1.00000
  Ca6 Ca 0.06747 0.51086 0.74122 1.00000
  Ca7 Ca 0.93253 0.48914 0.25878 1.00000
  Ca8 Ca 0.06747 0.98914 0.74122 1.00000
  Au1 Au 0.17717 0.25000 0.54225 1.00000
  Au2 Au 0.82283 0.75000 0.45775 1.00000
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