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La2Pr3Hg5

Alexandria ALEX

Alex-ID: agm042668898 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr3Hg5
Alex-ID
agm042668898
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.81
ų
Cell a
8.6889
Å
Cell b
8.6889
Å
Cell c
6.7212
Å
α angle
75.04
°
β angle
104.96
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Hg5
La
2.00 · 20.0%
Pr
3.00 · 30.0%
Hg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4509
eV/atom
Corrected total energy
-30.5207
eV
Raw total energy
-30.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.3766
Total magnetisation
2.2474
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

LaPr3Hg4 LaPrHg2

Computed at

2024-12-19 05:40:15

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: agm042668898).

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 agm042668898
data_agm042668898
_cell_length_a     8.68886
_cell_length_b     8.68886
_cell_length_c     6.72119
_cell_angle_alpha  75.03705
_cell_angle_beta   104.96295
_cell_angle_gamma  143.15301
_cell_volume       292.80770
_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 0.89933 0.10067 0.60054 1.00000
  La2 La 0.10067 0.89933 0.39946 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.30119 0.69881 0.19875 1.00000
  Pr3 Pr 0.69881 0.30119 0.80125 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.10076 0.89924 0.90099 1.00000
  Hg3 Hg 0.89924 0.10076 0.09901 1.00000
  Hg4 Hg 0.70010 0.29990 0.29869 1.00000
  Hg5 Hg 0.29990 0.70010 0.70131 1.00000
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