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La5CdHg2

Alexandria ALEX

Alex-ID: agm005840902 · Space group: I4/mmm (#139)

Basic Information

Formula
La5CdHg2
Alex-ID
agm005840902
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
247.89
ų
Cell a
6.8544
Å
Cell b
6.8544
Å
Cell c
6.8545
Å
α angle
109.17
°
β angle
109.17
°
γ angle
110.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5CdHg2
La
5.00 · 62.5%
Cd
1.00 · 12.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-28.4180
eV
Raw total energy
-28.4180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_649_spg139

Decomposition

La2Hg LaCd

Computed at

2023-08-22 00:23:19

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: agm005840902).

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 agm005840902
data_agm005840902
_cell_length_a     6.85439
_cell_length_b     6.85442
_cell_length_c     6.85449
_cell_angle_alpha  109.17405
_cell_angle_beta   109.17392
_cell_angle_gamma  110.06685
_cell_volume       247.89087
_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 0.27806 0.27815 0.50035 1.00000
  La2 La 0.27819 0.77763 0.00001 1.00000
  La3 La 0.77786 0.27803 0.99999 1.00000
  La4 La 0.77770 0.77781 0.49965 1.00000
  La5 La 0.27749 0.27715 0.00000 1.00000
  Cd1 Cd 0.77844 0.77824 1.00000 1.00000
  Hg1 Hg 0.27761 0.77796 0.49999 1.00000
  Hg2 Hg 0.77765 0.27801 0.50001 1.00000
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