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Pm2Ag3Hg5

Alexandria ALEX

Alex-ID: agm003346331 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pm2Ag3Hg5
Alex-ID
agm003346331
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
486.52
ų
Cell a
6.0136
Å
Cell b
9.5029
Å
Cell c
9.5029
Å
α angle
89.12
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ag3Hg5
Pm
4.00 · 20.0%
Ag
6.00 · 30.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.1292
eV/atom
Corrected total energy
-42.3031
eV
Raw total energy
-42.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
10.3575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

PmAgHg2 PmHg3 Ag

Computed at

2022-01-30 08:06:57.162724

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: agm003346331).

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 agm003346331
data_agm003346331
_cell_length_a     6.01357
_cell_length_b     9.50291
_cell_length_c     9.50291
_cell_angle_alpha  89.11543
_cell_angle_beta   71.55424
_cell_angle_gamma  71.55424
_cell_volume       486.52172
_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 0.12708 0.60885 0.13698 1.00000
  Pm2 Pm 0.62708 0.13698 0.60885 1.00000
  Pm3 Pm 0.87292 0.39115 0.86302 1.00000
  Pm4 Pm 0.37292 0.86302 0.39115 1.00000
  Ag1 Ag 0.36884 0.48774 0.77457 1.00000
  Ag2 Ag 0.86884 0.77457 0.48774 1.00000
  Ag3 Ag 0.63116 0.51226 0.22543 1.00000
  Ag4 Ag 0.13116 0.22543 0.51226 1.00000
  Ag5 Ag 0.25000 0.00000 0.00000 1.00000
  Ag6 Ag 0.75000 0.00000 0.00000 1.00000
  Hg1 Hg 0.39135 0.26175 0.95554 1.00000
  Hg2 Hg 0.89135 0.95554 0.26175 1.00000
  Hg3 Hg 0.60865 0.73825 0.04446 1.00000
  Hg4 Hg 0.10865 0.04446 0.73825 1.00000
  Hg5 Hg 0.49244 0.75756 0.75756 1.00000
  Hg6 Hg 0.50756 0.24244 0.24244 1.00000
  Hg7 Hg 0.75000 0.50000 0.50000 1.00000
  Hg8 Hg 0.25000 0.50000 0.50000 1.00000
  Hg9 Hg 0.00756 0.24244 0.24244 1.00000
  Hg10 Hg 0.99244 0.75756 0.75756 1.00000
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