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Pr3NiHg2

Alexandria ALEX

Alex-ID: agm003418697 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3NiHg2
Alex-ID
agm003418697
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.63
ų
Cell a
5.3673
Å
Cell b
7.5060
Å
Cell c
8.7288
Å
α angle
89.94
°
β angle
107.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NiHg2
Pr
6.00 · 50.0%
Ni
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.2998
eV/atom
Corrected total energy
-45.3125
eV
Raw total energy
-45.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0938
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3_985_spg65

Decomposition

PrNi PrHg

Computed at

2022-02-13 19:16:31.799088

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: agm003418697).

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 agm003418697
data_agm003418697
_cell_length_a     5.36732
_cell_length_b     7.50603
_cell_length_c     8.72877
_cell_angle_alpha  89.94080
_cell_angle_beta   107.90561
_cell_angle_gamma  90.00000
_cell_volume       334.62541
_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 0.50118 0.25000 1.00000 1.00000
  Pr2 Pr 0.49882 0.75000 0.00000 1.00000
  Pr3 Pr 0.13765 1.00000 0.27529 1.00000
  Pr4 Pr 0.86236 0.50000 0.72471 1.00000
  Pr5 Pr 0.13764 0.50000 0.27529 1.00000
  Pr6 Pr 0.86235 0.00000 0.72471 1.00000
  Ni1 Ni 0.99874 0.75000 1.00000 1.00000
  Ni2 Ni 0.00126 0.25000 0.00000 1.00000
  Hg1 Hg 0.69425 0.74990 0.38860 1.00000
  Hg2 Hg 0.69435 0.24990 0.38860 1.00000
  Hg3 Hg 0.30565 0.75010 0.61140 1.00000
  Hg4 Hg 0.30575 0.25010 0.61140 1.00000
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