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LaPr2(HgPb)2

Alexandria ALEX

Alex-ID: agm004554292 · Space group: R-3m (#166)

Basic Information

Formula
LaPr2(HgPb)2
Alex-ID
agm004554292
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.98
ų
Cell a
5.1493
Å
Cell b
5.1493
Å
Cell c
9.8642
Å
α angle
74.87
°
β angle
74.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2(HgPb)2
La
1.00 · 14.3%
Pr
2.00 · 28.6%
Hg
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
-0.2925
eV/atom
Corrected total energy
-24.6816
eV
Raw total energy
-24.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Pr3Hg4 La2Pr3Pb4 La3Hg5 Pr3Pb4

Computed at

2022-06-22 05:13:14.640325

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: agm004554292).

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 agm004554292
data_agm004554292
_cell_length_a     5.14929
_cell_length_b     5.14929
_cell_length_c     9.86424
_cell_angle_alpha  74.87012
_cell_angle_beta   74.87012
_cell_angle_gamma  60.00000
_cell_volume       215.97852
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.13130 0.13130 0.60609 1.00000
  Pr2 Pr 0.86870 0.86870 0.39391 1.00000
  Hg1 Hg 0.56865 0.56865 0.29406 1.00000
  Hg2 Hg 0.43135 0.43135 0.70594 1.00000
  Pb1 Pb 0.72796 0.72796 0.81613 1.00000
  Pb2 Pb 0.27204 0.27204 0.18387 1.00000
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