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La2(ZnAu2)3

Alexandria ALEX

Alex-ID: agm005608461 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2(ZnAu2)3
Alex-ID
agm005608461
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.69
ų
Cell a
4.0713
Å
Cell b
7.8719
Å
Cell c
7.8719
Å
α angle
106.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(ZnAu2)3
La
2.00 · 18.2%
Zn
3.00 · 27.3%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.4824
eV/atom
Corrected total energy
-38.6598
eV
Raw total energy
-38.6598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.5741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_205_spg65

Decomposition

La(ZnAu2)2 LaZnAu2

Computed at

2023-06-13 03:13:37.443916

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: agm005608461).

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 agm005608461
data_agm005608461
_cell_length_a     4.07127
_cell_length_b     7.87186
_cell_length_c     7.87186
_cell_angle_alpha  106.65716
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.69470
_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 0.32669 0.67331 1.00000
  La2 La 0.00000 0.67331 0.32669 1.00000
  Zn1 Zn 0.00000 0.17467 0.17467 1.00000
  Zn2 Zn 0.00000 0.82533 0.82533 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.35675 0.35675 1.00000
  Au2 Au 0.50000 0.64325 0.64325 1.00000
  Au3 Au 0.50000 0.98436 0.32440 1.00000
  Au4 Au 0.50000 0.01564 0.67560 1.00000
  Au5 Au 0.50000 0.32440 0.98436 1.00000
  Au6 Au 0.50000 0.67560 0.01564 1.00000
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