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Pm(AgHg)2

Alexandria ALEX

Alex-ID: agm005964166 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm(AgHg)2
Alex-ID
agm005964166
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
225.64
ų
Cell a
5.0645
Å
Cell b
5.8006
Å
Cell c
8.7268
Å
α angle
61.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(AgHg)2
Pm
2.00 · 20.0%
Ag
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.2067
eV/atom
Corrected total energy
-24.4166
eV
Raw total energy
-24.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
4.1705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1269_spg8

Decomposition

PmAgHg2 Ag

Computed at

2023-08-03 09:06:53.912138

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: agm005964166).

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 agm005964166
data_agm005964166
_cell_length_a     5.06451
_cell_length_b     5.80064
_cell_length_c     8.72675
_cell_angle_alpha  61.65765
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99994
_cell_volume       225.63752
_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 0.75000 0.03219 0.72332 1.00000
  Pm2 Pm 0.25000 0.96781 0.27668 1.00000
  Ag1 Ag 0.75000 0.40761 0.94224 1.00000
  Ag2 Ag 0.25000 0.73272 0.69211 1.00000
  Ag3 Ag 0.25000 0.59239 0.05776 1.00000
  Ag4 Ag 0.75000 0.26728 0.30789 1.00000
  Hg1 Hg 0.25000 0.32895 0.46943 1.00000
  Hg2 Hg 0.75000 0.81212 0.12813 1.00000
  Hg3 Hg 0.25000 0.18788 0.87187 1.00000
  Hg4 Hg 0.75000 0.67105 0.53057 1.00000
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