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La2Ce3Au4

Alexandria ALEX

Alex-ID: agm005683889 · Space group: P2_1/c (#14)

Basic Information

Formula
La2Ce3Au4
Alex-ID
agm005683889
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
496.25
ų
Cell a
7.7545
Å
Cell b
8.4962
Å
Cell c
7.9881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3Au4
La
4.00 · 22.2%
Ce
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.6047
eV/atom
Corrected total energy
-92.4166
eV
Raw total energy
-92.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
45.9539
Total magnetisation
6.0257
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

CeAu Ce LaAu

Computed at

2023-06-27 10:45:33.582509

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: agm005683889).

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 agm005683889
data_agm005683889
_cell_length_a     7.75445
_cell_length_b     8.49622
_cell_length_c     7.98811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45165
_cell_volume       496.24627
_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
  La1 La 0.55761 0.18749 0.32433 1.00000
  La2 La 0.94239 0.81251 0.82433 1.00000
  La3 La 0.44239 0.81251 0.67567 1.00000
  La4 La 0.05761 0.18749 0.17567 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.74478 0.24364 0.83735 1.00000
  Ce4 Ce 0.75522 0.75636 0.33735 1.00000
  Ce5 Ce 0.25522 0.75636 0.16265 1.00000
  Ce6 Ce 0.24478 0.24364 0.66265 1.00000
  Au1 Au 0.84755 0.07675 0.53985 1.00000
  Au2 Au 0.65245 0.92325 0.03985 1.00000
  Au3 Au 0.15245 0.92325 0.46015 1.00000
  Au4 Au 0.34755 0.07675 0.96015 1.00000
  Au5 Au 0.86743 0.49328 0.13479 1.00000
  Au6 Au 0.63257 0.50672 0.63479 1.00000
  Au7 Au 0.13257 0.50672 0.86521 1.00000
  Au8 Au 0.36743 0.49328 0.36521 1.00000
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