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MnHgH6Pd

Alexandria ALEX

Alex-ID: agm007664038 · Space group: P312 (#149)

Basic Information

Formula
MnHgH6Pd
Alex-ID
agm007664038
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
103.71
ų
Cell a
4.7599
Å
Cell b
4.7599
Å
Cell c
5.2916
Å
α angle
89.78
°
β angle
90.22
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHgH6Pd
Mn
1.00 · 11.1%
Hg
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-33.3377
eV
Raw total energy
-33.3377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
2.5676
Total magnetisation
2.8638
μB

Additional Information

Prototype ID

ABCD6_231_spg5

Decomposition

MnHPd3 MnH2 H4Pd HgH4

Computed at

2025-05-27 19:19:06

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: agm007664038).

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 agm007664038
data_agm007664038
_cell_length_a     4.75994
_cell_length_b     4.75994
_cell_length_c     5.29162
_cell_angle_alpha  89.77750
_cell_angle_beta   90.22250
_cell_angle_gamma  59.88887
_cell_volume       103.71034
_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
  Mn1 Mn 0.14785 0.14785 0.50000 1.00000
  Hg1 Hg 0.14463 0.14463 0.00000 1.00000
  H1 H 0.84409 0.11946 0.66322 1.00000
  H2 H 0.47868 0.12372 0.33839 1.00000
  H3 H 0.84196 0.48149 0.33627 1.00000
  H4 H 0.11946 0.84409 0.33678 1.00000
  H5 H 0.12372 0.47868 0.66161 1.00000
  H6 H 0.48149 0.84196 0.66373 1.00000
  Pd1 Pd 0.81453 0.81453 0.50000 1.00000
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