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Pm2Al4Ag3Hg

Alexandria ALEX

Alex-ID: agm004530776 · Space group: P-4m2 (#115)

Basic Information

Formula
Pm2Al4Ag3Hg
Alex-ID
agm004530776
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
210.90
ų
Cell a
4.4119
Å
Cell b
4.4119
Å
Cell c
10.8348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al4Ag3Hg
Pm
2.00 · 20.0%
Al
4.00 · 40.0%
Ag
3.00 · 30.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.3366
eV/atom
Corrected total energy
-36.7643
eV
Raw total energy
-36.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pm2(AlAg)5 PmAgHg2 PmHg3 Pm3Al7Ag2

Computed at

2022-06-21 01:15:36.445093

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: agm004530776).

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 agm004530776
data_agm004530776
_cell_length_a     4.41194
_cell_length_b     4.41194
_cell_length_c     10.83484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.90215
_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 0.50000 0.00000 0.24677 1.00000
  Pm2 Pm 0.00000 0.50000 0.75323 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64148 1.00000
  Al4 Al 0.00000 0.50000 0.35852 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.87188 1.00000
  Ag3 Ag 0.00000 0.50000 0.12812 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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