Navigation

HEAS Data Platform · Materials Science Database

Pr3Mg3Hg2Pd

Alexandria ALEX

Alex-ID: agm034786093 · Space group: P-62m (#189)

Basic Information

Formula
Pr3Mg3Hg2Pd
Alex-ID
agm034786093
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
231.61
ų
Cell a
7.5730
Å
Cell b
7.5730
Å
Cell c
4.6633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mg3Hg2Pd
Pr
3.00 · 33.3%
Mg
3.00 · 33.3%
Hg
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-29.0914
eV
Raw total energy
-29.0914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6410
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

PrMgHg PrMgPd

Computed at

2024-11-10 09:06:47.255711

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: agm034786093).

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 agm034786093
data_agm034786093
_cell_length_a     7.57296
_cell_length_b     7.57296
_cell_length_c     4.66327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.60728
_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 0.59257 0.59257 0.00000 1.00000
  Pr2 Pr 0.00000 0.40743 0.00000 1.00000
  Pr3 Pr 0.40743 0.00000 0.00000 1.00000
  Mg1 Mg 0.76968 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.76968 0.50000 1.00000
  Mg3 Mg 0.23032 0.23032 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link