Navigation

HEAS Data Platform · Materials Science Database

Pm3(NiHg2)2

Alexandria ALEX

Alex-ID: agm005674043 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(NiHg2)2
Alex-ID
agm005674043
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.01
ų
Cell a
4.1057
Å
Cell b
6.4531
Å
Cell c
8.8443
Å
α angle
76.77
°
β angle
76.58
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NiHg2)2
Pm
3.00 · 33.3%
Ni
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.3273
eV/atom
Corrected total energy
-30.2091
eV
Raw total energy
-30.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PmHg2 PmNiHg

Computed at

2023-06-27 17:21:50.414291

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: agm005674043).

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 agm005674043
data_agm005674043
_cell_length_a     4.10570
_cell_length_b     6.45308
_cell_length_c     8.84425
_cell_angle_alpha  76.76621
_cell_angle_beta   76.57860
_cell_angle_gamma  71.45077
_cell_volume       213.00546
_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 0.30769 0.76320 0.62142 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.69231 0.23680 0.37858 1.00000
  Ni1 Ni 0.38586 0.96256 0.26572 1.00000
  Ni2 Ni 0.61414 0.03744 0.73428 1.00000
  Hg1 Hg 0.26984 0.37121 0.08911 1.00000
  Hg2 Hg 0.73016 0.62879 0.91089 1.00000
  Hg3 Hg 0.01171 0.31979 0.65680 1.00000
  Hg4 Hg 0.98829 0.68021 0.34320 1.00000
Get direct link