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La3HgPt2

Alexandria ALEX

Alex-ID: agm005802680 · Space group: Cmcm (#63)

Basic Information

Formula
La3HgPt2
Alex-ID
agm005802680
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.79
ų
Cell a
5.3535
Å
Cell b
7.0019
Å
Cell c
9.9543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HgPt2
La
6.00 · 50.0%
Hg
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
-0.7336
eV/atom
Corrected total energy
-63.4412
eV
Raw total energy
-63.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_924_spg65

Decomposition

LaHg LaPt

Computed at

2023-08-19 04:45:58.461648

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: agm005802680).

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 agm005802680
data_agm005802680
_cell_length_a     5.35346
_cell_length_b     7.00191
_cell_length_c     9.95430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.47532
_cell_volume       344.78995
_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 0.63266 0.26532 0.03993 1.00000
  La2 La 0.10191 0.20381 0.75000 1.00000
  La3 La 0.63266 0.26532 0.46007 1.00000
  La4 La 0.89809 0.79619 0.25000 1.00000
  La5 La 0.36734 0.73468 0.96007 1.00000
  La6 La 0.36734 0.73468 0.53993 1.00000
  Hg1 Hg 0.21645 0.43291 0.25000 1.00000
  Hg2 Hg 0.78355 0.56709 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.47157 0.94314 0.25000 1.00000
  Pt4 Pt 0.52843 0.05686 0.75000 1.00000
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