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Li4Ca3Au4

Alexandria ALEX

Alex-ID: agm003380933 · Space group: P-1 (#2)

Basic Information

Formula
Li4Ca3Au4
Alex-ID
agm003380933
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
241.75
ų
Cell a
3.9894
Å
Cell b
4.2779
Å
Cell c
14.4413
Å
α angle
81.78
°
β angle
82.41
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca3Au4
Li
4.00 · 36.4%
Ca
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.5620
eV/atom
Corrected total energy
-32.9532
eV
Raw total energy
-32.9532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
4.1708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Li3Au LiCaAu CaAu

Computed at

2022-02-09 04:11:12.851713

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: agm003380933).

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 agm003380933
data_agm003380933
_cell_length_a     3.98945
_cell_length_b     4.27794
_cell_length_c     14.44132
_cell_angle_alpha  81.77928
_cell_angle_beta   82.40719
_cell_angle_gamma  89.99358
_cell_volume       241.74903
_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 0.60162 0.09946 0.80575 1.00000
  Li2 Li 0.25101 0.25103 0.49738 1.00000
  Li3 Li 0.74901 0.74901 0.50262 1.00000
  Li4 Li 0.39840 0.90056 0.19425 1.00000
  Ca1 Ca 0.14981 0.64979 0.70654 1.00000
  Ca2 Ca 0.85022 0.35024 0.29346 1.00000
  Ca3 Ca 0.00002 0.00001 1.00000 1.00000
  Au1 Au 0.54342 0.55320 0.90074 1.00000
  Au2 Au 0.45663 0.44683 0.09926 1.00000
  Au3 Au 0.30938 0.80884 0.37614 1.00000
  Au4 Au 0.69064 0.19119 0.62387 1.00000
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