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Pm4AgHg5

Alexandria ALEX

Alex-ID: agm006116317 · Space group: C2/m (#12)

Basic Information

Formula
Pm4AgHg5
Alex-ID
agm006116317
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.94
ų
Cell a
5.2348
Å
Cell b
6.4566
Å
Cell c
8.5080
Å
α angle
103.75
°
β angle
107.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AgHg5
Pm
4.00 · 40.0%
Ag
1.00 · 10.0%
Hg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-27.4421
eV
Raw total energy
-27.4421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Pm3Hg4 PmAgHg

Computed at

2023-10-10 16:27:34

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: agm006116317).

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 agm006116317
data_agm006116317
_cell_length_a     5.23480
_cell_length_b     6.45657
_cell_length_c     8.50795
_cell_angle_alpha  103.74942
_cell_angle_beta   107.91715
_cell_angle_gamma  90.00000
_cell_volume       264.93976
_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 0.68703 0.32118 0.37407 1.00000
  Pm2 Pm 0.09414 0.83630 0.18828 1.00000
  Pm3 Pm 0.31297 0.67882 0.62593 1.00000
  Pm4 Pm 0.90586 0.16370 0.81172 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.28505 0.16236 0.57010 1.00000
  Hg2 Hg 0.10010 0.35266 0.20021 1.00000
  Hg3 Hg 0.89990 0.64734 0.79979 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.71495 0.83764 0.42990 1.00000
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