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PaCoHg

Alexandria ALEX

Alex-ID: agm005642820 · Space group: Cmcm (#63)

Basic Information

Formula
PaCoHg
Alex-ID
agm005642820
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.95
ų
Cell a
3.5407
Å
Cell b
3.9222
Å
Cell c
8.8169
Å
α angle
90.00
°
β angle
101.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCoHg
Pa
2.00 · 33.3%
Co
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-35.5398
eV
Raw total energy
-35.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.7002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

PaCo Hg

Computed at

2023-06-19 08:36:55.612594

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: agm005642820).

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 agm005642820
data_agm005642820
_cell_length_a     3.54066
_cell_length_b     3.92223
_cell_length_c     8.81693
_cell_angle_alpha  90.00000
_cell_angle_beta   101.58303
_cell_angle_gamma  90.00000
_cell_volume       119.94960
_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
  Pa1 Pa 0.58559 0.75000 0.17117 1.00000
  Pa2 Pa 0.41441 0.25000 0.82883 1.00000
  Co1 Co 0.94760 0.75000 0.89520 1.00000
  Co2 Co 0.05240 0.25000 0.10480 1.00000
  Hg1 Hg 0.79256 0.75000 0.58513 1.00000
  Hg2 Hg 0.20744 0.25000 0.41487 1.00000
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