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La2HgH

Alexandria ALEX

Alex-ID: agm005704159 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
La2HgH
Alex-ID
agm005704159
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.74
ų
Cell a
4.7863
Å
Cell b
4.7863
Å
Cell c
8.7624
Å
α angle
90.01
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HgH
La
4.00 · 50.0%
Hg
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.4358
eV/atom
Corrected total energy
-30.3974
eV
Raw total energy
-30.3974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9566
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_61_spg129

Decomposition

La2HgH2 La2Hg

Computed at

2023-07-10 02:53:31.976094

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: agm005704159).

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 agm005704159
data_agm005704159
_cell_length_a     4.78633
_cell_length_b     4.78628
_cell_length_c     8.76242
_cell_angle_alpha  90.01458
_cell_angle_beta   90.01187
_cell_angle_gamma  90.00007
_cell_volume       200.73594
_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 0.75009 0.75011 0.86131 1.00000
  La2 La 0.75001 0.25000 0.49998 1.00000
  La3 La 0.24991 0.24989 0.13869 1.00000
  La4 La 0.24999 0.75000 0.50002 1.00000
  Hg1 Hg 0.25014 0.25017 0.77355 1.00000
  Hg2 Hg 0.74986 0.74983 0.22645 1.00000
  H1 H 0.24996 0.24996 0.41752 1.00000
  H2 H 0.75004 0.75004 0.58248 1.00000
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