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Li(Pr2Hg)2

Alexandria ALEX

Alex-ID: agm003448581 · Space group: R-3m (#166)

Basic Information

Formula
Li(Pr2Hg)2
Alex-ID
agm003448581
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.75
ų
Cell a
5.4018
Å
Cell b
5.4018
Å
Cell c
9.3128
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pr2Hg)2
Li
1.00 · 14.3%
Pr
4.00 · 57.1%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-22.3916
eV
Raw total energy
-22.3916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2249
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Pr2Hg LiPrHg Pr

Computed at

2022-02-17 22:41:39.146101

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: agm003448581).

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 agm003448581
data_agm003448581
_cell_length_a     5.40178
_cell_length_b     5.40178
_cell_length_c     9.31280
_cell_angle_alpha  73.14091
_cell_angle_beta   73.14091
_cell_angle_gamma  60.00000
_cell_volume       221.74537
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.37260 0.37260 0.88220 1.00000
  Pr2 Pr 0.21549 0.21549 0.35352 1.00000
  Pr3 Pr 0.78451 0.78451 0.64648 1.00000
  Pr4 Pr 0.62740 0.62740 0.11780 1.00000
  Hg1 Hg 0.09486 0.09486 0.71542 1.00000
  Hg2 Hg 0.90514 0.90514 0.28458 1.00000
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