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La2(MgAu2)3

Alexandria ALEX

Alex-ID: agm005608733 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2(MgAu2)3
Alex-ID
agm005608733
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
258.23
ų
Cell a
3.9794
Å
Cell b
8.1238
Å
Cell c
8.1238
Å
α angle
79.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(MgAu2)3
La
2.00 · 18.2%
Mg
3.00 · 27.3%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-40.8756
eV
Raw total energy
-40.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1146
eV
DOS at Fermi level
5.2149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_206_spg65

Decomposition

LaMgAu2 La4Mg3Au10 MgAu

Computed at

2023-06-12 16:18:40.624112

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: agm005608733).

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 agm005608733
data_agm005608733
_cell_length_a     3.97938
_cell_length_b     8.12379
_cell_length_c     8.12379
_cell_angle_alpha  79.50636
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.23081
_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 0.00000 0.30406 0.69594 1.00000
  La2 La 0.00000 0.69594 0.30406 1.00000
  Mg1 Mg 0.00000 0.21789 0.21789 1.00000
  Mg2 Mg 0.00000 0.78211 0.78211 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.37999 0.37999 1.00000
  Au2 Au 0.50000 0.62001 0.62001 1.00000
  Au3 Au 0.50000 0.98307 0.33721 1.00000
  Au4 Au 0.50000 0.01693 0.66279 1.00000
  Au5 Au 0.50000 0.33721 0.98307 1.00000
  Au6 Au 0.50000 0.66279 0.01693 1.00000
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