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Pm6In5Hg

Alexandria ALEX

Alex-ID: agm006115786 · Space group: Cmmm (#65)

Basic Information

Formula
Pm6In5Hg
Alex-ID
agm006115786
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
341.95
ų
Cell a
5.4506
Å
Cell b
7.6775
Å
Cell c
8.6299
Å
α angle
90.00
°
β angle
71.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6In5Hg
Pm
6.00 · 50.0%
Hg
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4744
eV/atom
Corrected total energy
-48.4055
eV
Raw total energy
-48.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmIn PmHg

Computed at

2023-09-17 01:22:35.928999

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: agm006115786).

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 agm006115786
data_agm006115786
_cell_length_a     5.45058
_cell_length_b     7.67754
_cell_length_c     8.62993
_cell_angle_alpha  89.99991
_cell_angle_beta   71.23702
_cell_angle_gamma  89.99979
_cell_volume       341.94552
_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 0.83433 0.75143 0.33102 1.00000
  Pm2 Pm 0.83431 0.24857 0.33102 1.00000
  Pm3 Pm 0.50001 0.24722 0.00000 1.00000
  Pm4 Pm 0.49999 0.75278 1.00000 1.00000
  Pm5 Pm 0.16569 0.75143 0.66898 1.00000
  Pm6 Pm 0.16567 0.24857 0.66898 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66705 0.50000 0.66595 1.00000
  In2 In 0.33389 1.00000 0.33183 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66611 0.00000 0.66817 1.00000
  In5 In 0.33295 0.50000 0.33405 1.00000
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