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LaCe2PrHg4

Alexandria ALEX

Alex-ID: agm035429341 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaCe2PrHg4
Alex-ID
agm035429341
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
460.60
ų
Cell a
7.7133
Å
Cell b
7.7133
Å
Cell c
7.7417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2PrHg4
La
2.00 · 12.5%
Ce
4.00 · 25.0%
Pr
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-51.6835
eV
Raw total energy
-51.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.2868
Total magnetisation
6.9029
μB

Additional Information

Prototype ID

ABC2D4_888_spg123

Decomposition

LaPrHg2 CePrHg4 LaHg Ce

Computed at

2025-03-10 08:40:13

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: agm035429341).

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 agm035429341
data_agm035429341
_cell_length_a     7.71333
_cell_length_b     7.71333
_cell_length_c     7.74174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.59786
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74796 0.74796 0.75430 1.00000
  Hg2 Hg 0.74796 0.74796 0.24570 1.00000
  Hg3 Hg 0.25204 0.25204 0.75430 1.00000
  Hg4 Hg 0.25204 0.25204 0.24570 1.00000
  Hg5 Hg 0.74796 0.25204 0.75430 1.00000
  Hg6 Hg 0.25204 0.74796 0.75430 1.00000
  Hg7 Hg 0.74796 0.25204 0.24570 1.00000
  Hg8 Hg 0.25204 0.74796 0.24570 1.00000
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