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MgHg2Pd9

Alexandria ALEX

Alex-ID: agm101869770 · Space group: Imm2 (#44)

Basic Information

Formula
MgHg2Pd9
Alex-ID
agm101869770
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
196.14
ų
Cell a
8.7114
Å
Cell b
8.7114
Å
Cell c
2.9202
Å
α angle
80.36
°
β angle
99.64
°
γ angle
115.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHg2Pd9
Mg
1.00 · 8.3%
Hg
2.00 · 16.7%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1854
eV/atom
Corrected total energy
-51.2772
eV
Raw total energy
-51.2772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
13.2922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

HgPd3 MgPd3

Computed at

2025-05-20 06:17:56

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: agm101869770).

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 agm101869770
data_agm101869770
_cell_length_a     8.71142
_cell_length_b     8.71142
_cell_length_c     2.92021
_cell_angle_alpha  80.35738
_cell_angle_beta   99.64262
_cell_angle_gamma  115.45226
_cell_volume       196.13631
_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
  Mg1 Mg 0.98304 0.01696 0.27306 1.00000
  Hg1 Hg 0.31408 0.68592 0.60356 1.00000
  Hg2 Hg 0.65061 0.34939 0.94004 1.00000
  Pd1 Pd 0.14279 0.85721 0.93252 1.00000
  Pd2 Pd 0.01712 0.47609 0.06002 1.00000
  Pd3 Pd 0.48273 0.51727 0.27221 1.00000
  Pd4 Pd 0.18226 0.30730 0.72734 1.00000
  Pd5 Pd 0.82336 0.17664 0.61260 1.00000
  Pd6 Pd 0.34735 0.14302 0.39184 1.00000
  Pd7 Pd 0.85698 0.65265 0.39184 1.00000
  Pd8 Pd 0.52391 0.98288 0.06002 1.00000
  Pd9 Pd 0.69270 0.81774 0.72734 1.00000
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