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Pr8Hg6C

Alexandria ALEX

Alex-ID: agm072380481 · Space group: P-1 (#2)

Basic Information

Formula
Pr8Hg6C
Alex-ID
agm072380481
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
429.65
ų
Cell a
8.2678
Å
Cell b
6.6511
Å
Cell c
8.8531
Å
α angle
75.80
°
β angle
66.19
°
γ angle
79.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Hg6C
Pr
8.00 · 53.3%
Hg
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.3293
eV/atom
Corrected total energy
-54.6000
eV
Raw total energy
-54.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
12.8958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_233_spg148

Decomposition

Pr2Hg PrHg PrC

Computed at

2024-10-05 18:51:27.070163

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: agm072380481).

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 agm072380481
data_agm072380481
_cell_length_a     8.26785
_cell_length_b     6.65107
_cell_length_c     8.85313
_cell_angle_alpha  75.80345
_cell_angle_beta   66.18728
_cell_angle_gamma  79.21870
_cell_volume       429.65488
_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
  Pr1 Pr 0.33661 0.36915 0.34836 1.00000
  Pr2 Pr 0.66339 0.63085 0.65164 1.00000
  Pr3 Pr 0.27117 0.95968 0.08392 1.00000
  Pr4 Pr 0.06542 0.36867 0.82090 1.00000
  Pr5 Pr 0.79485 0.11699 0.28389 1.00000
  Pr6 Pr 0.72883 0.04032 0.91608 1.00000
  Pr7 Pr 0.93458 0.63133 0.17910 1.00000
  Pr8 Pr 0.20515 0.88301 0.71611 1.00000
  Hg1 Hg 0.49901 0.19249 0.65960 1.00000
  Hg2 Hg 0.66450 0.54361 0.02636 1.00000
  Hg3 Hg 0.05457 0.76748 0.46949 1.00000
  Hg4 Hg 0.50099 0.80751 0.34040 1.00000
  Hg5 Hg 0.33550 0.45639 0.97364 1.00000
  Hg6 Hg 0.94543 0.23252 0.53051 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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