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La4Pr2Hg

Alexandria ALEX

Alex-ID: agm003463685 · Space group: C2/m (#12)

Basic Information

Formula
La4Pr2Hg
Alex-ID
agm003463685
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.39
ų
Cell a
3.6610
Å
Cell b
8.8034
Å
Cell c
8.7698
Å
α angle
116.75
°
β angle
102.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2Hg
La
4.00 · 57.1%
Pr
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-29.7761
eV
Raw total energy
-29.7761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.4366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

LaPr La2Hg

Computed at

2022-02-17 21:13:24.425239

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: agm003463685).

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 agm003463685
data_agm003463685
_cell_length_a     3.66097
_cell_length_b     8.80336
_cell_length_c     8.76981
_cell_angle_alpha  116.75460
_cell_angle_beta   102.04769
_cell_angle_gamma  90.00000
_cell_volume       245.39020
_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 0.91810 0.30202 0.83619 1.00000
  La2 La 0.08190 0.69798 0.16381 1.00000
  La3 La 0.62586 0.37493 0.25173 1.00000
  La4 La 0.37414 0.62507 0.74827 1.00000
  Pr1 Pr 0.78397 0.85872 0.56795 1.00000
  Pr2 Pr 0.21603 0.14128 0.43205 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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