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La4ReHg

Alexandria ALEX

Alex-ID: agm005811366 · Space group: C2/c (#15)

Basic Information

Formula
La4ReHg
Alex-ID
agm005811366
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
374.12
ų
Cell a
6.4410
Å
Cell b
8.1372
Å
Cell c
8.1372
Å
α angle
112.55
°
β angle
100.00
°
γ angle
100.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ReHg
La
8.00 · 66.7%
Re
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-66.9487
eV
Raw total energy
-66.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
13.4772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

La2Hg La Re

Computed at

2023-07-28 21:22:18.785085

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: agm005811366).

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 agm005811366
data_agm005811366
_cell_length_a     6.44097
_cell_length_b     8.13724
_cell_length_c     8.13723
_cell_angle_alpha  112.55162
_cell_angle_beta   99.99724
_cell_angle_gamma  99.99726
_cell_volume       374.12447
_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 0.89105 0.63988 0.79483 1.00000
  La2 La 0.04893 0.93796 0.27676 1.00000
  La3 La 0.60895 0.20517 0.36012 1.00000
  La4 La 0.45107 0.72324 0.06204 1.00000
  La5 La 0.54893 0.27676 0.93796 1.00000
  La6 La 0.39105 0.79483 0.63988 1.00000
  La7 La 0.95107 0.06204 0.72324 1.00000
  La8 La 0.10895 0.36012 0.20517 1.00000
  Re1 Re 0.25000 0.00164 0.99836 1.00000
  Re2 Re 0.75000 0.99836 0.00164 1.00000
  Hg1 Hg 0.75000 0.62333 0.37667 1.00000
  Hg2 Hg 0.25000 0.37667 0.62333 1.00000
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