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La2CeAu4

Alexandria ALEX

Alex-ID: agm006014479 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2CeAu4
Alex-ID
agm006014479
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.34
ų
Cell a
5.4508
Å
Cell b
5.4508
Å
Cell c
7.5923
Å
α angle
111.04
°
β angle
111.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeAu4
Au
4.00 · 57.1%
Ce
1.00 · 14.3%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.6128
eV/atom
Corrected total energy
-33.1878
eV
Raw total energy
-33.1878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.6450
Total magnetisation
1.4970
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

La3Au4 Ce7Au10 LaAu

Computed at

2023-10-04 12:35:22

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: agm006014479).

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 agm006014479
data_agm006014479
_cell_length_a     5.45078
_cell_length_b     5.45078
_cell_length_c     7.59226
_cell_angle_alpha  111.03695
_cell_angle_beta   111.03695
_cell_angle_gamma  90.00000
_cell_volume       194.34491
_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
  Au1 Au 0.38516 0.88516 0.77033 1.00000
  Au2 Au 0.88516 0.38516 0.77033 1.00000
  Au3 Au 0.61484 0.11484 0.22967 1.00000
  Au4 Au 0.11484 0.61484 0.22967 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  La1 La 0.71661 0.71661 0.43322 1.00000
  La2 La 0.28339 0.28339 0.56678 1.00000
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