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La3HgPt

Alexandria ALEX

Alex-ID: agm003716705 · Space group: P-1 (#2)

Basic Information

Formula
La3HgPt
Alex-ID
agm003716705
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.21
ų
Cell a
5.6491
Å
Cell b
6.7372
Å
Cell c
9.6078
Å
α angle
111.10
°
β angle
90.72
°
γ angle
113.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HgPt
La
6.00 · 60.0%
Hg
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.6233
eV/atom
Corrected total energy
-48.6956
eV
Raw total energy
-48.6956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
9.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5018_spg12

Decomposition

La4Pt3 LaHg La7Pt3

Computed at

2022-04-16 02:20:18.785348

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: agm003716705).

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 agm003716705
data_agm003716705
_cell_length_a     5.64915
_cell_length_b     6.73723
_cell_length_c     9.60777
_cell_angle_alpha  111.10204
_cell_angle_beta   90.72436
_cell_angle_gamma  113.98823
_cell_volume       306.20985
_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 0.37048 0.75336 0.08066 1.00000
  La2 La 0.15359 0.29805 0.65318 1.00000
  La3 La 0.86998 0.73782 0.71685 1.00000
  La4 La 0.13002 0.26218 0.28315 1.00000
  La5 La 0.62952 0.24664 0.91934 1.00000
  La6 La 0.84641 0.70195 0.34682 1.00000
  Hg1 Hg 0.59780 0.18824 0.43875 1.00000
  Hg2 Hg 0.40220 0.81176 0.56125 1.00000
  Pt1 Pt 0.88238 0.78000 0.04337 1.00000
  Pt2 Pt 0.11762 0.22000 0.95663 1.00000
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