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Pm4HgBi2

Alexandria ALEX

Alex-ID: agm003444599 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm4HgBi2
Alex-ID
agm003444599
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
444.12
ų
Cell a
6.4610
Å
Cell b
6.7870
Å
Cell c
10.4948
Å
α angle
90.00
°
β angle
105.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4HgBi2
Pm
8.00 · 57.1%
Hg
2.00 · 14.3%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
-0.4829
eV/atom
Corrected total energy
-61.0112
eV
Raw total energy
-61.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
17.9791
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_1105_spg11

Decomposition

Pm5Bi3 PmHg PmBi

Computed at

2022-02-18 19:47:23.574120

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: agm003444599).

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 agm003444599
data_agm003444599
_cell_length_a     6.46103
_cell_length_b     6.78697
_cell_length_c     10.49480
_cell_angle_alpha  90.00000
_cell_angle_beta   105.19425
_cell_angle_gamma  90.00000
_cell_volume       444.11774
_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 0.52109 0.50910 0.25506 1.00000
  Pm2 Pm 0.05683 0.75000 0.85429 1.00000
  Pm3 Pm 0.94317 0.25000 0.14571 1.00000
  Pm4 Pm 0.52109 0.99090 0.25506 1.00000
  Pm5 Pm 0.85609 0.25000 0.53403 1.00000
  Pm6 Pm 0.47891 0.00910 0.74494 1.00000
  Pm7 Pm 0.47891 0.49090 0.74494 1.00000
  Pm8 Pm 0.14391 0.75000 0.46597 1.00000
  Hg1 Hg 0.09340 0.75000 0.17052 1.00000
  Hg2 Hg 0.90660 0.25000 0.82948 1.00000
  Bi1 Bi 0.64578 0.75000 0.01194 1.00000
  Bi2 Bi 0.35422 0.25000 0.98806 1.00000
  Bi3 Bi 0.29645 0.25000 0.45144 1.00000
  Bi4 Bi 0.70355 0.75000 0.54856 1.00000
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