Navigation

HEAS Data Platform · Materials Science Database

Pm(InHg3)2

Alexandria ALEX

Alex-ID: agm005651637 · Space group: C2/m (#12)

Basic Information

Formula
Pm(InHg3)2
Alex-ID
agm005651637
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.29
ų
Cell a
4.8612
Å
Cell b
6.5679
Å
Cell c
8.4762
Å
α angle
67.21
°
β angle
81.87
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(InHg3)2
Pm
1.00 · 11.1%
In
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.1093
eV/atom
Corrected total energy
-13.4396
eV
Raw total energy
-13.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1964_spg12

Decomposition

PmHg3 PmIn3 Hg

Computed at

2023-07-08 05:03:25.989683

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: agm005651637).

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 agm005651637
data_agm005651637
_cell_length_a     4.86119
_cell_length_b     6.56787
_cell_length_c     8.47619
_cell_angle_alpha  67.20528
_cell_angle_beta   81.87385
_cell_angle_gamma  68.60179
_cell_volume       232.29106
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.83867 0.82267 1.00000
  In2 In 0.50000 0.16133 0.17733 1.00000
  Hg1 Hg 0.17371 0.83802 0.16947 1.00000
  Hg2 Hg 0.82629 0.49251 0.16947 1.00000
  Hg3 Hg 0.82629 0.16198 0.83053 1.00000
  Hg4 Hg 0.17371 0.50749 0.83053 1.00000
  Hg5 Hg 0.32206 0.35027 0.50000 1.00000
  Hg6 Hg 0.67794 0.64973 0.50000 1.00000
Get direct link