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PmHg5Cl3

Alexandria ALEX

Alex-ID: agm072591013 · Space group: Cm (#8)

Basic Information

Formula
PmHg5Cl3
Alex-ID
agm072591013
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
301.49
ų
Cell a
3.7532
Å
Cell b
5.9858
Å
Cell c
15.2921
Å
α angle
67.51
°
β angle
96.93
°
γ angle
108.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHg5Cl3
Pm
1.00 · 11.1%
Hg
5.00 · 55.6%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-1.1302
eV/atom
Corrected total energy
-20.4889
eV
Raw total energy
-20.4889
eV

Electronic Structure

Indirect band gap
0.6049
eV
Direct band gap
1.4214
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1504_spg8

Decomposition

Hg PmCl3

Computed at

2024-09-24 03:40:31.665347

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: agm072591013).

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 agm072591013
data_agm072591013
_cell_length_a     3.75316
_cell_length_b     5.98576
_cell_length_c     15.29209
_cell_angle_alpha  67.51026
_cell_angle_beta   96.93123
_cell_angle_gamma  108.22932
_cell_volume       301.48715
_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 0.01357 0.08758 0.05592 1.00000
  Hg1 Hg 0.43089 0.41287 0.55467 1.00000
  Hg2 Hg 0.14140 0.71666 0.67648 1.00000
  Hg3 Hg 0.87127 0.50063 0.35010 1.00000
  Hg4 Hg 0.86487 0.07865 0.75808 1.00000
  Hg5 Hg 0.15513 0.97686 0.43730 1.00000
  Cl1 Cl 0.33417 0.72852 0.05562 1.00000
  Cl2 Cl 0.59362 0.37147 0.93069 1.00000
  Cl3 Cl 0.59507 0.12672 0.18114 1.00000
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