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Pm5HgPb2

Alexandria ALEX

Alex-ID: agm003472267 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm5HgPb2
Alex-ID
agm003472267
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.10
ų
Cell a
7.1840
Å
Cell b
7.1840
Å
Cell c
6.8505
Å
α angle
121.65
°
β angle
121.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5HgPb2
Pm
5.00 · 62.5%
Hg
1.00 · 12.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.3701
eV/atom
Corrected total energy
-34.4915
eV
Raw total energy
-34.4915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Pm2Hg Pm5Pb3 PmHg

Computed at

2022-05-02 19:46:52.922464

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: agm003472267).

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 agm003472267
data_agm003472267
_cell_length_a     7.18395
_cell_length_b     7.18395
_cell_length_c     6.85048
_cell_angle_alpha  121.65206
_cell_angle_beta   121.62238
_cell_angle_gamma  89.99891
_cell_volume       237.09534
_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
  Pm1 Pm 0.72174 0.22262 0.94436 1.00000
  Pm2 Pm 0.22261 0.22260 0.94433 1.00000
  Pm3 Pm 0.72172 0.72172 0.94435 1.00000
  Pm4 Pm 0.22263 0.72171 0.94434 1.00000
  Pm5 Pm 0.72339 0.72338 0.44679 1.00000
  Hg1 Hg 0.22048 0.22052 0.44097 1.00000
  Pb1 Pb 0.22222 0.72225 0.44443 1.00000
  Pb2 Pb 0.72221 0.22222 0.44443 1.00000
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