Navigation

HEAS Data Platform · Materials Science Database

Pm2Al3Hg

Alexandria ALEX

Alex-ID: agm017326088 · Space group: Cm (#8)

Basic Information

Formula
Pm2Al3Hg
Alex-ID
agm017326088
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
139.32
ų
Cell a
4.6317
Å
Cell b
5.9740
Å
Cell c
5.9479
Å
α angle
77.69
°
β angle
67.06
°
γ angle
67.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al3Hg
Pm
2.00 · 33.3%
Al
3.00 · 50.0%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.4639
eV/atom
Corrected total energy
-23.8823
eV
Raw total energy
-23.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3416
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

PmAlHg PmAl2

Computed at

2025-04-15 03:55:40

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: agm017326088).

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 agm017326088
data_agm017326088
_cell_length_a     4.63172
_cell_length_b     5.97396
_cell_length_c     5.94794
_cell_angle_alpha  77.69338
_cell_angle_beta   67.05530
_cell_angle_gamma  67.17431
_cell_volume       139.31610
_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 0.52722 0.72471 0.22081 1.00000
  Pm2 Pm 0.47104 0.28352 0.77422 1.00000
  Al1 Al 0.83045 0.70581 0.63279 1.00000
  Al2 Al 0.84025 0.12304 0.19641 1.00000
  Al3 Al 0.16520 0.86583 0.80447 1.00000
  Hg1 Hg 0.16584 0.29709 0.37131 1.00000
Get direct link