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Pr3Nd3CoHg2

Alexandria ALEX

Alex-ID: agm033132812 · Space group: P-62m (#189)

Basic Information

Formula
Pr3Nd3CoHg2
Alex-ID
agm033132812
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
260.94
ų
Cell a
8.9151
Å
Cell b
8.9151
Å
Cell c
3.7910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd3CoHg2
Pr
3.00 · 33.3%
Nd
3.00 · 33.3%
Co
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.2166
eV/atom
Corrected total energy
-38.4640
eV
Raw total energy
-38.4640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5679
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Nd4CoHg Pr2Hg Pr4CoHg

Computed at

2025-01-22 09:50:09

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: agm033132812).

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 agm033132812
data_agm033132812
_cell_length_a     8.91509
_cell_length_b     8.91509
_cell_length_c     3.79098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.93563
_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 0.00000 0.76622 0.50000 1.00000
  Pr2 Pr 0.23378 0.23378 0.50000 1.00000
  Pr3 Pr 0.76622 0.00000 0.50000 1.00000
  Nd1 Nd 0.40691 0.00000 0.00000 1.00000
  Nd2 Nd 0.59309 0.59309 0.00000 1.00000
  Nd3 Nd 0.00000 0.40691 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66667 0.33333 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.50000 1.00000
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