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La6IrAu3

Alexandria ALEX

Alex-ID: agm005990771 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La6IrAu3
Alex-ID
agm005990771
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
637.36
ų
Cell a
7.4336
Å
Cell b
7.9059
Å
Cell c
10.8898
Å
α angle
90.00
°
β angle
95.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6IrAu3
La
12.00 · 60.0%
Ir
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.6430
eV/atom
Corrected total energy
-109.3759
eV
Raw total energy
-109.3759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
22.4391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

La5IrAu2 LaAu

Computed at

2023-09-16 13:35:40

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: agm005990771).

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 agm005990771
data_agm005990771
_cell_length_a     7.43359
_cell_length_b     7.90594
_cell_length_c     10.88984
_cell_angle_alpha  90.00000
_cell_angle_beta   95.19951
_cell_angle_gamma  90.00000
_cell_volume       637.35762
_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 0.30600 0.82680 0.93249 1.00000
  La2 La 0.35140 0.81515 0.58227 1.00000
  La3 La 0.33610 0.55199 0.25316 1.00000
  La4 La 0.66390 0.44801 0.74684 1.00000
  La5 La 0.64860 0.18485 0.41773 1.00000
  La6 La 0.69400 0.17320 0.06751 1.00000
  La7 La 0.80600 0.67320 0.43249 1.00000
  La8 La 0.85140 0.68485 0.08227 1.00000
  La9 La 0.83610 0.94801 0.75316 1.00000
  La10 La 0.16390 0.05199 0.24684 1.00000
  La11 La 0.14860 0.31515 0.91773 1.00000
  La12 La 0.19400 0.32680 0.56751 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.44942 0.11390 0.77362 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.55058 0.88610 0.22638 1.00000
  Au4 Au 0.94942 0.38610 0.27362 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.05058 0.61390 0.72638 1.00000
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