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Pm2Hg3Au2

Alexandria ALEX

Alex-ID: agm008680671 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Hg3Au2
Alex-ID
agm008680671
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.94
ų
Cell a
5.5450
Å
Cell b
5.5450
Å
Cell c
7.5427
Å
α angle
75.10
°
β angle
75.10
°
γ angle
50.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Hg3Au2
Pm
2.00 · 28.6%
Hg
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.5017
eV/atom
Corrected total energy
-20.6507
eV
Raw total energy
-20.6507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
4.1269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

PmHgAu Hg

Computed at

2024-05-10 11:17:56.278277

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: agm008680671).

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 agm008680671
data_agm008680671
_cell_length_a     5.54500
_cell_length_b     5.54500
_cell_length_c     7.54269
_cell_angle_alpha  75.10356
_cell_angle_beta   75.10356
_cell_angle_gamma  50.23673
_cell_volume       170.93553
_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 0.86665 0.86665 0.27910 1.00000
  Pm2 Pm 0.13335 0.13335 0.72090 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.62280 0.62280 0.06603 1.00000
  Hg3 Hg 0.37720 0.37720 0.93397 1.00000
  Au1 Au 0.82645 0.82645 0.69543 1.00000
  Au2 Au 0.17355 0.17355 0.30457 1.00000
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