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La4ZnHg3

Alexandria ALEX

Alex-ID: agm050522800 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La4ZnHg3
Alex-ID
agm050522800
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
233.44
ų
Cell a
3.9022
Å
Cell b
5.4656
Å
Cell c
10.9452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ZnHg3
La
4.00 · 50.0%
Zn
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-25.4855
eV
Raw total energy
-25.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.7874
Total magnetisation
1.1886
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

La2ZnHg LaHg

Computed at

2025-01-01 12:36:19

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: agm050522800).

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 agm050522800
data_agm050522800
_cell_length_a     3.90221
_cell_length_b     5.46560
_cell_length_c     10.94515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.43721
_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 0.00000 1.00000
  La2 La 0.50000 0.50000 0.25928 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.74072 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.74746 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.25254 1.00000
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