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Pm8In2Hg

Alexandria ALEX

Alex-ID: agm005992338 · Space group: Immm (#71)

Basic Information

Formula
Pm8In2Hg
Alex-ID
agm005992338
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.45
ų
Cell a
5.4407
Å
Cell b
7.4609
Å
Cell c
9.6185
Å
α angle
112.82
°
β angle
106.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8In2Hg
Pm
8.00 · 72.7%
In
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-45.9555
eV
Raw total energy
-45.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
14.9546
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C8_1408_spg2

Decomposition

Pm2Hg Pm3In

Computed at

2023-10-20 04:29:31

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: agm005992338).

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 agm005992338
data_agm005992338
_cell_length_a     5.44068
_cell_length_b     7.46094
_cell_length_c     9.61849
_cell_angle_alpha  112.81941
_cell_angle_beta   106.46176
_cell_angle_gamma  90.00000
_cell_volume       342.45077
_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 0.63879 0.86904 0.27795 1.00000
  Pm2 Pm 0.36122 0.59111 0.72208 1.00000
  Pm3 Pm 0.19172 0.19173 0.38344 1.00000
  Pm4 Pm 0.99999 0.26100 0.99999 1.00000
  Pm5 Pm 0.80828 0.80827 0.61656 1.00000
  Pm6 Pm 0.63878 0.40889 0.27792 1.00000
  Pm7 Pm 0.36121 0.13096 0.72205 1.00000
  Pm8 Pm 0.00001 0.73900 0.00001 1.00000
  In1 In 0.18694 0.68712 0.37428 1.00000
  In2 In 0.81306 0.31288 0.62572 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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