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Pm2Hg2Pd5

Alexandria ALEX

Alex-ID: agm003314799 · Space group: Ima2 (#46)

Basic Information

Formula
Pm2Hg2Pd5
Alex-ID
agm003314799
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
384.19
ų
Cell a
5.1507
Å
Cell b
9.0338
Å
Cell c
9.7575
Å
α angle
117.58
°
β angle
105.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Hg2Pd5
Pm
4.00 · 22.2%
Hg
4.00 · 22.2%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.4818
eV/atom
Corrected total energy
-81.0476
eV
Raw total energy
-81.0476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
7.4528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_441_spg74

Decomposition

PmHgPd PmPd3 Hg

Computed at

2022-01-22 18:17:47.177995

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: agm003314799).

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 agm003314799
data_agm003314799
_cell_length_a     5.15069
_cell_length_b     9.03379
_cell_length_c     9.75754
_cell_angle_alpha  117.57526
_cell_angle_beta   105.30360
_cell_angle_gamma  90.00000
_cell_volume       384.19083
_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
  Pm1 Pm 0.94320 0.73652 0.25385 1.00000
  Pm2 Pm 0.05680 0.48267 0.74615 1.00000
  Pm3 Pm 0.81065 0.23652 0.25385 1.00000
  Pm4 Pm 0.18935 0.98267 0.74615 1.00000
  Hg1 Hg 0.00000 0.90221 1.00000 1.00000
  Hg2 Hg 0.50000 0.40221 1.00000 1.00000
  Hg3 Hg 0.43340 0.42011 0.50000 1.00000
  Hg4 Hg 0.56660 0.92011 0.50000 1.00000
  Pd1 Pd 0.36049 0.73108 0.11428 1.00000
  Pd2 Pd 0.63952 0.61679 0.88572 1.00000
  Pd3 Pd 0.25380 0.23108 0.11428 1.00000
  Pd4 Pd 0.74620 0.11679 0.88572 1.00000
  Pd5 Pd 0.36221 0.07219 0.31520 1.00000
  Pd6 Pd 0.63779 0.75699 0.68480 1.00000
  Pd7 Pd 0.45299 0.57219 0.31520 1.00000
  Pd8 Pd 0.54701 0.25699 0.68480 1.00000
  Pd9 Pd 0.01206 0.61742 0.50000 1.00000
  Pd10 Pd 0.98794 0.11742 0.50000 1.00000
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