Navigation

HEAS Data Platform · Materials Science Database

LaHg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707686 · Space group: C2/c (#15)

Basic Information

Formula
LaHg(H3Pt)2
Alex-ID
agm007707686
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.01
ų
Cell a
6.7427
Å
Cell b
6.7427
Å
Cell c
6.9386
Å
α angle
59.70
°
β angle
59.70
°
γ angle
63.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHg(H3Pt)2
La
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.3314
eV/atom
Corrected total energy
-80.4344
eV
Raw total energy
-80.4344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_409_spg15

Decomposition

LaH7Pt2 LaH6Pt LaHgPt4 Hg

Computed at

2024-03-05 16:33:22.075220

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: agm007707686).

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 agm007707686
data_agm007707686
_cell_length_a     6.74268
_cell_length_b     6.74268
_cell_length_c     6.93864
_cell_angle_alpha  59.70183
_cell_angle_beta   59.70183
_cell_angle_gamma  63.31426
_cell_volume       227.01499
_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 0.29311 0.70689 0.75000 1.00000
  La2 La 0.70689 0.29311 0.25000 1.00000
  Hg1 Hg 0.83266 0.16734 0.75000 1.00000
  Hg2 Hg 0.16734 0.83266 0.25000 1.00000
  H1 H 0.51080 0.93270 0.77333 1.00000
  H2 H 0.06730 0.48920 0.72667 1.00000
  H3 H 0.48920 0.06730 0.22667 1.00000
  H4 H 0.93270 0.51080 0.27333 1.00000
  H5 H 0.20310 0.27860 0.03539 1.00000
  H6 H 0.72140 0.79690 0.46461 1.00000
  H7 H 0.79690 0.72140 0.96461 1.00000
  H8 H 0.27860 0.20310 0.53539 1.00000
  H9 H 0.50003 0.34050 0.64750 1.00000
  H10 H 0.65950 0.49997 0.85250 1.00000
  H11 H 0.49997 0.65950 0.35250 1.00000
  H12 H 0.34050 0.50003 0.14750 1.00000
  Pt1 Pt 0.20077 0.27598 0.29098 1.00000
  Pt2 Pt 0.72402 0.79923 0.20902 1.00000
  Pt3 Pt 0.79923 0.72402 0.70902 1.00000
  Pt4 Pt 0.27598 0.20077 0.79098 1.00000
Get direct link