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LiPm3Hg2

Alexandria ALEX

Alex-ID: agm036331105 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiPm3Hg2
Alex-ID
agm036331105
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.50
ų
Cell a
8.4602
Å
Cell b
8.4602
Å
Cell c
3.8751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm3Hg2
Li
1.00 · 16.7%
Pm
3.00 · 50.0%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-18.6599
eV
Raw total energy
-18.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
6.9107
Total magnetisation
0.7320
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

LiPmHg Pm2Hg

Computed at

2025-04-13 16:30:53

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: agm036331105).

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 agm036331105
data_agm036331105
_cell_length_a     8.46018
_cell_length_b     8.46018
_cell_length_c     3.87505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.62240
_cell_volume       164.50079
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.66928 0.33072 0.50000 1.00000
  Pm3 Pm 0.33072 0.66928 0.50000 1.00000
  Hg1 Hg 0.15711 0.84289 0.00000 1.00000
  Hg2 Hg 0.84289 0.15711 0.00000 1.00000
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