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LaCu9Hg2

Alexandria ALEX

Alex-ID: agm005933136 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LaCu9Hg2
Alex-ID
agm005933136
Elements
3
Sites
24
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
369.44
ų
Cell a
5.1259
Å
Cell b
8.4896
Å
Cell c
8.4896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu9Hg2
La
2.00 · 8.3%
Cu
18.00 · 75.0%
Hg
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-86.6636
eV
Raw total energy
-86.6636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_14_spg127

Decomposition

LaHg2 Cu

Computed at

2023-07-24 07:23:39.134559

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: agm005933136).

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 agm005933136
data_agm005933136
_cell_length_a     5.12595
_cell_length_b     8.48959
_cell_length_c     8.48959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.44309
_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 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.70665 0.56376 1.00000
  Cu4 Cu 0.50000 0.29335 0.43624 1.00000
  Cu5 Cu 0.50000 0.20665 0.93624 1.00000
  Cu6 Cu 0.50000 0.79335 0.06376 1.00000
  Cu7 Cu 0.50000 0.43624 0.70665 1.00000
  Cu8 Cu 0.50000 0.56376 0.29335 1.00000
  Cu9 Cu 0.50000 0.06376 0.20665 1.00000
  Cu10 Cu 0.50000 0.93624 0.79335 1.00000
  Cu11 Cu 0.74931 0.82259 0.32259 1.00000
  Cu12 Cu 0.74931 0.17741 0.67741 1.00000
  Cu13 Cu 0.74931 0.32259 0.17741 1.00000
  Cu14 Cu 0.74931 0.67741 0.82259 1.00000
  Cu15 Cu 0.25069 0.17741 0.67741 1.00000
  Cu16 Cu 0.25069 0.82259 0.32259 1.00000
  Cu17 Cu 0.25069 0.67741 0.82259 1.00000
  Cu18 Cu 0.25069 0.32259 0.17741 1.00000
  Hg1 Hg 0.00000 0.62285 0.12285 1.00000
  Hg2 Hg 0.00000 0.37715 0.87715 1.00000
  Hg3 Hg 0.00000 0.12285 0.37715 1.00000
  Hg4 Hg 0.00000 0.87715 0.62285 1.00000
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