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Li(PmHg3)2

Alexandria ALEX

Alex-ID: agm003490656 · Space group: Cmmm (#65)

Basic Information

Formula
Li(PmHg3)2
Alex-ID
agm003490656
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
224.52
ų
Cell a
4.4406
Å
Cell b
7.4915
Å
Cell c
7.7189
Å
α angle
119.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PmHg3)2
Li
1.00 · 11.1%
Pm
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-16.1096
eV
Raw total energy
-16.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4532
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

LiPm2Hg5 PmHg3 LiHg

Computed at

2022-02-28 12:03:01.433544

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: agm003490656).

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 agm003490656
data_agm003490656
_cell_length_a     4.44060
_cell_length_b     7.49152
_cell_length_c     7.71888
_cell_angle_alpha  119.02962
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99998
_cell_volume       224.52276
_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
  Pm1 Pm 0.50000 0.78534 0.57066 1.00000
  Pm2 Pm 0.50000 0.21466 0.42934 1.00000
  Hg1 Hg 1.00000 0.44263 0.27881 1.00000
  Hg2 Hg 1.00000 0.16383 0.72122 1.00000
  Hg3 Hg 0.00000 0.55737 0.72119 1.00000
  Hg4 Hg 0.50000 0.23020 0.00003 1.00000
  Hg5 Hg 0.00000 0.83617 0.27878 1.00000
  Hg6 Hg 0.50000 0.76980 0.99997 1.00000
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