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La4Pr3Hg4

Alexandria ALEX

Alex-ID: agm003379936 · Space group: Immm (#71)

Basic Information

Formula
La4Pr3Hg4
Alex-ID
agm003379936
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.47
ų
Cell a
3.8095
Å
Cell b
9.4036
Å
Cell c
11.1197
Å
α angle
115.01
°
β angle
99.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr3Hg4
La
4.00 · 36.4%
Pr
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.2708
eV/atom
Corrected total energy
-38.4843
eV
Raw total energy
-38.4842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.0140
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

LaPrHg LaHg

Computed at

2022-02-09 04:28:59.107798

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: agm003379936).

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 agm003379936
data_agm003379936
_cell_length_a     3.80947
_cell_length_b     9.40358
_cell_length_c     11.11972
_cell_angle_alpha  115.01360
_cell_angle_beta   99.86302
_cell_angle_gamma  90.00000
_cell_volume       354.46911
_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 0.34022 0.16388 0.68045 1.00000
  La2 La 0.65978 0.48343 0.31955 1.00000
  La3 La 0.65978 0.83612 0.31955 1.00000
  La4 La 0.34022 0.51657 0.68045 1.00000
  Pr1 Pr 0.09871 0.09871 0.19741 1.00000
  Pr2 Pr 0.90129 0.90129 0.80259 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.26924 0.76924 0.53849 1.00000
  Hg2 Hg 0.73076 0.23076 0.46151 1.00000
  Hg3 Hg 0.50000 0.79255 0.00000 1.00000
  Hg4 Hg 0.50000 0.20745 1.00000 1.00000
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