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PmPrHg6

Alexandria ALEX

Alex-ID: agm003772642 · Space group: P-6m2 (#187)

Basic Information

Formula
PmPrHg6
Alex-ID
agm003772642
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
203.62
ų
Cell a
5.0690
Å
Cell b
6.8056
Å
Cell c
6.8056
Å
α angle
119.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrHg6
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.3475
eV/atom
Corrected total energy
-14.4799
eV
Raw total energy
-14.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.8993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PmHg3 PrHg3

Computed at

2022-04-20 06:06:13.282873

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: agm003772642).

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 agm003772642
data_agm003772642
_cell_length_a     5.06903
_cell_length_b     6.80557
_cell_length_c     6.80557
_cell_angle_alpha  119.85410
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.62035
_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 0.00000 0.08516 0.91484 1.00000
  Pr1 Pr 0.50000 0.41480 0.58520 1.00000
  Hg1 Hg 0.00000 0.07236 0.40970 1.00000
  Hg2 Hg 0.00000 0.59030 0.92764 1.00000
  Hg3 Hg 0.00000 0.58624 0.41376 1.00000
  Hg4 Hg 0.50000 0.42264 0.08803 1.00000
  Hg5 Hg 0.50000 0.91197 0.57736 1.00000
  Hg6 Hg 0.50000 0.91621 0.08379 1.00000
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