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La2Zn4HgAu3

Alexandria ALEX

Alex-ID: agm004534849 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La2Zn4HgAu3
Alex-ID
agm004534849
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
216.15
ų
Cell a
4.3588
Å
Cell b
4.3588
Å
Cell c
11.3767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn4HgAu3
La
2.00 · 20.0%
Zn
4.00 · 40.0%
Hg
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.4925
eV/atom
Corrected total energy
-30.0863
eV
Raw total energy
-30.0863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

La3Zn6Au5 LaZn3Au2 LaHg3

Computed at

2022-06-21 22:54:39.897759

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: agm004534849).

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 agm004534849
data_agm004534849
_cell_length_a     4.35882
_cell_length_b     4.35882
_cell_length_c     11.37672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.14951
_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 0.50000 0.00000 0.24010 1.00000
  La2 La 0.00000 0.50000 0.75990 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.63983 1.00000
  Zn4 Zn 0.00000 0.50000 0.36017 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.86508 1.00000
  Au3 Au 0.00000 0.50000 0.13492 1.00000
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