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Pm2HgBi

Alexandria ALEX

Alex-ID: agm005758957 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2HgBi
Alex-ID
agm005758957
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.44
ų
Cell a
4.7382
Å
Cell b
4.3154
Å
Cell c
12.5812
Å
α angle
99.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HgBi
Pm
4.00 · 50.0%
Hg
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.6252
eV/atom
Corrected total energy
-32.4877
eV
Raw total energy
-32.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.6638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

PmHg PmBi

Computed at

2023-07-13 07:18:12.013023

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: agm005758957).

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 agm005758957
data_agm005758957
_cell_length_a     4.73817
_cell_length_b     4.31536
_cell_length_c     12.58123
_cell_angle_alpha  99.87505
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.43581
_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 0.75000 0.68109 0.36218 1.00000
  Pm2 Pm 0.25000 0.31891 0.63782 1.00000
  Pm3 Pm 0.75000 0.93774 0.87548 1.00000
  Pm4 Pm 0.25000 0.06226 0.12452 1.00000
  Hg1 Hg 0.25000 0.45674 0.91348 1.00000
  Hg2 Hg 0.75000 0.54326 0.08652 1.00000
  Bi1 Bi 0.25000 0.18910 0.37821 1.00000
  Bi2 Bi 0.75000 0.81090 0.62179 1.00000
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