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Li2Ca5Au12

Alexandria ALEX

Alex-ID: agm005685273 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ca5Au12
Alex-ID
agm005685273
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.98
ų
Cell a
7.0587
Å
Cell b
7.5328
Å
Cell c
8.5550
Å
α angle
63.88
°
β angle
87.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca5Au12
Li
2.00 · 10.5%
Ca
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.6256
eV/atom
Corrected total energy
-65.0527
eV
Raw total energy
-65.0527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
6.0539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

CaAu2 LiAu

Computed at

2023-06-25 22:31:01.531282

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: agm005685273).

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 agm005685273
data_agm005685273
_cell_length_a     7.05872
_cell_length_b     7.53283
_cell_length_c     8.55497
_cell_angle_alpha  63.87951
_cell_angle_beta   87.60036
_cell_angle_gamma  90.00000
_cell_volume       407.98439
_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 0.00000 0.72722 1.00000 1.00000
  Li2 Li 1.00000 0.27278 0.00000 1.00000
  Ca1 Ca 0.56458 0.75327 0.49347 1.00000
  Ca2 Ca 0.04199 0.69293 0.61414 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.95801 0.30707 0.38586 1.00000
  Ca5 Ca 0.43542 0.24673 0.50653 1.00000
  Au1 Au 0.10171 0.11419 0.77163 1.00000
  Au2 Au 0.75397 0.33400 0.70548 1.00000
  Au3 Au 0.75397 0.96051 0.70548 1.00000
  Au4 Au 0.34902 0.40683 0.78896 1.00000
  Au5 Au 0.34902 0.80421 0.78896 1.00000
  Au6 Au 0.70917 0.55257 0.89486 1.00000
  Au7 Au 0.29083 0.44743 0.10514 1.00000
  Au8 Au 0.65098 0.59317 0.21104 1.00000
  Au9 Au 0.65098 0.19579 0.21104 1.00000
  Au10 Au 0.24603 0.66600 0.29452 1.00000
  Au11 Au 0.24603 0.03949 0.29452 1.00000
  Au12 Au 0.89829 0.88581 0.22837 1.00000
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