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Pr6CoHg

Alexandria ALEX

Alex-ID: agm005804105 · Space group: C2/m (#12)

Basic Information

Formula
Pr6CoHg
Alex-ID
agm005804105
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
558.79
ų
Cell a
10.3858
Å
Cell b
10.3858
Å
Cell c
8.3548
Å
α angle
124.29
°
β angle
90.19
°
γ angle
122.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6CoHg
Pr
12.00 · 75.0%
Co
2.00 · 12.5%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2405
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-70.9211
eV
Raw total energy
-70.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
23.3543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_691_spg12

Decomposition

Pr4CoHg Pr

Computed at

2023-07-24 21:03:04.374390

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: agm005804105).

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 agm005804105
data_agm005804105
_cell_length_a     10.38577
_cell_length_b     10.38579
_cell_length_c     8.35483
_cell_angle_alpha  124.29207
_cell_angle_beta   90.18810
_cell_angle_gamma  122.96486
_cell_volume       558.78941
_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 0.14694 0.67321 0.82015 1.00000
  Pr2 Pr 0.85306 0.32679 0.17985 1.00000
  Pr3 Pr 0.90056 0.81804 0.71860 1.00000
  Pr4 Pr 0.09944 0.18196 0.28140 1.00000
  Pr5 Pr 0.79879 0.15109 0.59796 1.00000
  Pr6 Pr 0.20121 0.84891 0.40204 1.00000
  Pr7 Pr 0.44687 0.79918 0.59796 1.00000
  Pr8 Pr 0.55313 0.20082 0.40204 1.00000
  Pr9 Pr 0.59852 0.80190 0.00569 1.00000
  Pr10 Pr 0.40148 0.19810 0.99431 1.00000
  Pr11 Pr 0.79622 0.59283 0.99431 1.00000
  Pr12 Pr 0.20378 0.40717 0.00569 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
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