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Pr8CoHg2

Alexandria ALEX

Alex-ID: agm003533752 · Space group: C2/m (#12)

Basic Information

Formula
Pr8CoHg2
Alex-ID
agm003533752
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.60
ų
Cell a
4.9528
Å
Cell b
7.3810
Å
Cell c
9.7586
Å
α angle
92.88
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8CoHg2
Pr
8.00 · 72.7%
Co
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.1337
eV/atom
Corrected total energy
-47.5884
eV
Raw total energy
-47.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_343_spg12

Decomposition

Pr2Hg Pr4CoHg Pr

Computed at

2022-03-14 23:21:38.513910

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: agm003533752).

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 agm003533752
data_agm003533752
_cell_length_a     4.95281
_cell_length_b     7.38098
_cell_length_c     9.75861
_cell_angle_alpha  92.88225
_cell_angle_beta   104.70048
_cell_angle_gamma  90.00000
_cell_volume       344.59690
_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 0.40634 0.51275 0.81267 1.00000
  Pr2 Pr 0.63751 0.00206 0.27503 1.00000
  Pr3 Pr 0.78494 0.68737 0.56988 1.00000
  Pr4 Pr 0.99306 0.22560 0.98612 1.00000
  Pr5 Pr 0.21506 0.31263 0.43012 1.00000
  Pr6 Pr 0.36249 0.99794 0.72497 1.00000
  Pr7 Pr 0.59366 0.48725 0.18733 1.00000
  Pr8 Pr 0.00694 0.77440 0.01388 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81801 0.25360 0.63601 1.00000
  Hg2 Hg 0.18199 0.74640 0.36399 1.00000
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