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PmIn5Hg8

Alexandria ALEX

Alex-ID: agm006116770 · Space group: C2 (#5)

Basic Information

Formula
PmIn5Hg8
Alex-ID
agm006116770
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
385.24
ų
Cell a
8.2747
Å
Cell b
8.2747
Å
Cell c
8.1835
Å
α angle
88.40
°
β angle
116.93
°
γ angle
125.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmIn5Hg8
Pm
1.00 · 7.1%
In
5.00 · 35.7%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.0282
eV/atom
Corrected total energy
-21.8815
eV
Raw total energy
-21.8815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
6.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_144_spg1

Decomposition

PmIn3 Hg In

Computed at

2023-08-11 09:57:20.746570

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: agm006116770).

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 agm006116770
data_agm006116770
_cell_length_a     8.27475
_cell_length_b     8.27474
_cell_length_c     8.18348
_cell_angle_alpha  88.40057
_cell_angle_beta   116.92609
_cell_angle_gamma  125.43350
_cell_volume       385.24492
_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 0.32571 0.82571 0.50000 1.00000
  In1 In 0.90410 0.20178 0.84820 1.00000
  In2 In 0.72748 0.73832 0.74972 1.00000
  In3 In 0.35357 0.05589 0.15180 1.00000
  In4 In 0.45778 0.45779 0.00000 1.00000
  In5 In 0.98860 0.97776 0.25028 1.00000
  Hg1 Hg 0.92191 0.54808 0.06050 1.00000
  Hg2 Hg 0.27257 0.45086 0.28102 1.00000
  Hg3 Hg 0.67437 0.92557 0.37339 1.00000
  Hg4 Hg 0.10840 0.38609 0.58019 1.00000
  Hg5 Hg 0.80591 0.52821 0.41981 1.00000
  Hg6 Hg 0.16984 0.99155 0.71898 1.00000
  Hg7 Hg 0.48758 0.86142 0.93950 1.00000
  Hg8 Hg 0.55218 0.30097 0.62661 1.00000
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