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Mg2HgH8Pd

Alexandria ALEX

Alex-ID: agm007243383 · Space group: P-1 (#2)

Basic Information

Formula
Mg2HgH8Pd
Alex-ID
agm007243383
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.02
ų
Cell a
4.6740
Å
Cell b
4.8147
Å
Cell c
7.0240
Å
α angle
67.35
°
β angle
94.87
°
γ angle
74.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2HgH8Pd
Mg
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
-0.0131
eV/atom
Corrected total energy
-34.8179
eV
Raw total energy
-34.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
1.5383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

MgH6 HgH4 MgH2 MgPd

Computed at

2024-02-08 08:16:03

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: agm007243383).

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 agm007243383
data_agm007243383
_cell_length_a     4.67398
_cell_length_b     4.81469
_cell_length_c     7.02398
_cell_angle_alpha  67.34670
_cell_angle_beta   94.87081
_cell_angle_gamma  74.09331
_cell_volume       137.01735
_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 0.63039 0.63059 0.14481 1.00000
  Mg2 Mg 0.36961 0.36941 0.85519 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.69667 0.96957 0.85587 1.00000
  H2 H 0.04986 0.23501 0.75969 1.00000
  H3 H 0.75502 0.34879 0.00810 1.00000
  H4 H 0.30333 0.03043 0.14413 1.00000
  H5 H 0.95014 0.76499 0.24031 1.00000
  H6 H 0.24498 0.65121 0.99190 1.00000
  H7 H 0.68015 0.28501 0.42293 1.00000
  H8 H 0.31985 0.71499 0.57707 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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