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Pr3(CoHg)2

Alexandria ALEX

Alex-ID: agm009387461 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr3(CoHg)2
Alex-ID
agm009387461
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.01
ų
Cell a
11.2836
Å
Cell b
11.2836
Å
Cell c
3.9738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(CoHg)2
Pr
3.00 · 42.9%
Co
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.2617
eV/atom
Corrected total energy
-31.1529
eV
Raw total energy
-31.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.3261
Total magnetisation
1.7755
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Pr2Co2Hg PrHg

Computed at

2024-05-11 01:33:15.573539

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: agm009387461).

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 agm009387461
data_agm009387461
_cell_length_a     11.28358
_cell_length_b     11.28358
_cell_length_c     3.97378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.12408
_cell_volume       172.01122
_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 0.17442 0.82558 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.82558 0.17442 0.00000 1.00000
  Co1 Co 0.27483 0.72517 0.50000 1.00000
  Co2 Co 0.72517 0.27483 0.50000 1.00000
  Hg1 Hg 0.41188 0.58812 0.50000 1.00000
  Hg2 Hg 0.58812 0.41188 0.50000 1.00000
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