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La7(CoHg)2

Alexandria ALEX

Alex-ID: agm005570059 · Space group: Imm2 (#44)

Basic Information

Formula
La7(CoHg)2
Alex-ID
agm005570059
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
326.46
ų
Cell a
3.8143
Å
Cell b
9.9300
Å
Cell c
9.9300
Å
α angle
62.99
°
β angle
78.93
°
γ angle
78.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7(CoHg)2
La
7.00 · 63.6%
Co
2.00 · 18.2%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-51.7840
eV
Raw total energy
-51.7840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_304_spg44

Decomposition

La5CoHg2 La3CoHg La4Co

Computed at

2023-06-04 05:15:21.071362

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: agm005570059).

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 agm005570059
data_agm005570059
_cell_length_a     3.81427
_cell_length_b     9.92996
_cell_length_c     9.92996
_cell_angle_alpha  62.98583
_cell_angle_beta   78.92706
_cell_angle_gamma  78.92706
_cell_volume       326.45748
_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 0.81316 0.09343 0.28025 1.00000
  La2 La 0.85302 0.39046 0.90349 1.00000
  La3 La 0.50000 0.02058 0.97942 1.00000
  La4 La 0.63730 0.46998 0.25543 1.00000
  La5 La 0.36270 0.74457 0.53002 1.00000
  La6 La 0.18684 0.71975 0.90657 1.00000
  La7 La 0.14698 0.09651 0.60954 1.00000
  Co1 Co 0.73016 0.86653 0.67316 1.00000
  Co2 Co 0.26984 0.32684 0.13347 1.00000
  Hg1 Hg 1.00000 0.76074 0.23926 1.00000
  Hg2 Hg 0.50000 0.36450 0.63550 1.00000
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