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La5Hg2HC

Alexandria ALEX

Alex-ID: agm005158333 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La5Hg2HC
Alex-ID
agm005158333
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
502.92
ų
Cell a
3.9666
Å
Cell b
9.4573
Å
Cell c
13.7112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Hg2HC
La
10.00 · 55.6%
Hg
4.00 · 22.2%
H
2.00 · 11.1%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.3460
eV/atom
Corrected total energy
-81.8737
eV
Raw total energy
-81.8737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
16.5966
Total magnetisation
0.2731
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

La2HgH2 La6Hg2HC LaHg La2HC2

Computed at

2023-01-07 23:13:26.909799

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: agm005158333).

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 agm005158333
data_agm005158333
_cell_length_a     3.96661
_cell_length_b     9.45734
_cell_length_c     13.71120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.10539
_cell_volume       502.91886
_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 0.33496 0.66991 0.01666 1.00000
  La2 La 0.69464 0.38927 0.88526 1.00000
  La3 La 0.50074 0.00147 0.77905 1.00000
  La4 La 0.30533 0.61066 0.64585 1.00000
  La5 La 0.94649 0.89297 0.52301 1.00000
  La6 La 0.66504 0.33009 0.51666 1.00000
  La7 La 0.30536 0.61073 0.38526 1.00000
  La8 La 0.49926 0.99853 0.27905 1.00000
  La9 La 0.69467 0.38934 0.14585 1.00000
  La10 La 0.05351 0.10703 0.02301 1.00000
  Hg1 Hg 0.87198 0.74396 0.82664 1.00000
  Hg2 Hg 0.12395 0.24790 0.70266 1.00000
  Hg3 Hg 0.12802 0.25604 0.32664 1.00000
  Hg4 Hg 0.87605 0.75210 0.20266 1.00000
  H1 H 0.56855 0.13710 0.92720 1.00000
  H2 H 0.43145 0.86290 0.42720 1.00000
  C1 C 0.80552 0.61105 0.51765 1.00000
  C2 C 0.19448 0.38895 0.01765 1.00000
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