Navigation

HEAS Data Platform · Materials Science Database

Pm3Hg11

Alexandria ALEX

Alex-ID: agm008573263 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Hg11
Alex-ID
agm008573263
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.11
ų
Cell a
8.3089
Å
Cell b
8.3089
Å
Cell c
12.1226
Å
α angle
48.55
°
β angle
48.55
°
γ angle
37.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Hg11
Pm
3.00 · 21.4%
Hg
11.00 · 78.6%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.2094
eV/atom
Corrected total energy
-21.1541
eV
Raw total energy
-21.1541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B11_18_spg71

Decomposition

PmHg3 Hg

Computed at

2024-05-15 09:21:08.236273

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: agm008573263).

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 agm008573263
data_agm008573263
_cell_length_a     8.30889
_cell_length_b     8.30889
_cell_length_c     12.12256
_cell_angle_alpha  48.54695
_cell_angle_beta   48.54695
_cell_angle_gamma  37.06508
_cell_volume       361.11300
_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 0.57077 0.57077 0.74628 1.00000
  Pm2 Pm 0.42923 0.42923 0.25372 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.86028 0.86028 0.53744 1.00000
  Hg2 Hg 0.32902 0.32902 0.10160 1.00000
  Hg3 Hg 0.69754 0.69754 0.13567 1.00000
  Hg4 Hg 0.13972 0.13972 0.46256 1.00000
  Hg5 Hg 0.30246 0.30246 0.86433 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.67098 0.67098 0.89840 1.00000
  Hg8 Hg 0.92609 0.92609 0.79071 1.00000
  Hg9 Hg 0.07391 0.07391 0.20929 1.00000
  Hg10 Hg 0.23008 0.23008 0.64676 1.00000
  Hg11 Hg 0.76992 0.76992 0.35324 1.00000
Get direct link