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PaNiHg

Alexandria ALEX

Alex-ID: agm005642649 · Space group: Cmcm (#63)

Basic Information

Formula
PaNiHg
Alex-ID
agm005642649
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.85
ų
Cell a
3.3770
Å
Cell b
4.3319
Å
Cell c
8.4967
Å
α angle
89.99
°
β angle
78.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiHg
Pa
2.00 · 33.3%
Ni
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-32.7292
eV
Raw total energy
-32.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.5001
Total magnetisation
0.9259
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

PaNi Hg

Computed at

2023-06-17 22:41:07.173821

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: agm005642649).

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 agm005642649
data_agm005642649
_cell_length_a     3.37701
_cell_length_b     4.33186
_cell_length_c     8.49667
_cell_angle_alpha  89.99339
_cell_angle_beta   78.60774
_cell_angle_gamma  90.00210
_cell_volume       121.84650
_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 0.71166 0.90663 0.12485 1.00000
  Pa2 Pa 0.52855 0.40668 0.49228 1.00000
  Ni1 Ni 0.16093 0.40663 0.22671 1.00000
  Ni2 Ni 0.07928 0.90667 0.39042 1.00000
  Hg1 Hg 0.91501 0.90669 0.71999 1.00000
  Hg2 Hg 0.32517 0.40665 0.89713 1.00000
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