Navigation

HEAS Data Platform · Materials Science Database

La2Hg(BPt4)3

Alexandria ALEX

Alex-ID: agm004495201 · Space group: R-3m (#166)

Basic Information

Formula
La2Hg(BPt4)3
Alex-ID
agm004495201
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
330.33
ų
Cell a
7.5153
Å
Cell b
7.5153
Å
Cell c
7.5153
Å
α angle
64.59
°
β angle
64.59
°
γ angle
64.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Hg(BPt4)3
La
2.00 · 11.1%
Hg
1.00 · 5.6%
B
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3190
eV/atom
Formation energy
-0.3199
eV/atom
Corrected total energy
-109.0624
eV
Raw total energy
-109.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

LaPt5 La(BPt3)2 Hg4Pt Pt

Computed at

2022-06-18 22:42:27.891470

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: agm004495201).

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 agm004495201
data_agm004495201
_cell_length_a     7.51526
_cell_length_b     7.51526
_cell_length_c     7.51526
_cell_angle_alpha  64.59071
_cell_angle_beta   64.59071
_cell_angle_gamma  64.59071
_cell_volume       330.33022
_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 0.60426 0.60426 0.60426 1.00000
  La2 La 0.39574 0.39574 0.39574 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.32250 0.32250 0.91142 1.00000
  Pt2 Pt 0.86956 0.86956 0.40127 1.00000
  Pt3 Pt 0.40127 0.86956 0.86956 1.00000
  Pt4 Pt 0.91142 0.32250 0.32250 1.00000
  Pt5 Pt 0.86956 0.40127 0.86956 1.00000
  Pt6 Pt 0.32250 0.91142 0.32250 1.00000
  Pt7 Pt 0.67750 0.67750 0.08858 1.00000
  Pt8 Pt 0.13044 0.13044 0.59873 1.00000
  Pt9 Pt 0.59873 0.13044 0.13044 1.00000
  Pt10 Pt 0.08858 0.67750 0.67750 1.00000
  Pt11 Pt 0.13044 0.59873 0.13044 1.00000
  Pt12 Pt 0.67750 0.08858 0.67750 1.00000
Get direct link