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Li(PmHg3)4

Alexandria ALEX

Alex-ID: agm099532200 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li(PmHg3)4
Alex-ID
agm099532200
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
420.33
ų
Cell a
9.2353
Å
Cell b
9.2353
Å
Cell c
4.9283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PmHg3)4
Li
1.00 · 5.9%
Pm
4.00 · 23.5%
Hg
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.3049
eV/atom
Corrected total energy
-30.4315
eV
Raw total energy
-30.4315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

LiPm2Hg5 PmHg3 LiHg

Computed at

2025-04-16 09:09:00

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: agm099532200).

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 agm099532200
data_agm099532200
_cell_length_a     9.23525
_cell_length_b     9.23525
_cell_length_c     4.92828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.33246
_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 0.50000 1.00000
  Pm1 Pm 0.25462 0.25462 0.00000 1.00000
  Pm2 Pm 0.74538 0.25462 0.00000 1.00000
  Pm3 Pm 0.25462 0.74538 0.00000 1.00000
  Pm4 Pm 0.74538 0.74538 0.00000 1.00000
  Hg1 Hg 0.50000 0.21144 0.50000 1.00000
  Hg2 Hg 0.00000 0.23543 0.50000 1.00000
  Hg3 Hg 0.50000 0.78856 0.50000 1.00000
  Hg4 Hg 0.00000 0.76457 0.50000 1.00000
  Hg5 Hg 0.21144 0.50000 0.50000 1.00000
  Hg6 Hg 0.78856 0.50000 0.50000 1.00000
  Hg7 Hg 0.23543 0.00000 0.50000 1.00000
  Hg8 Hg 0.76457 0.00000 0.50000 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.50000 0.00000 1.00000
  Hg11 Hg 0.50000 0.00000 0.00000 1.00000
  Hg12 Hg 0.00000 0.00000 0.00000 1.00000
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