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MnHgPd

Alexandria ALEX

Alex-ID: agm002346121 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
MnHgPd
Alex-ID
agm002346121
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
157.67
ų
Cell a
2.9820
Å
Cell b
7.8139
Å
Cell c
7.8139
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHgPd
Mn
3.00 · 33.3%
Hg
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.0523
eV/atom
Corrected total energy
-43.6993
eV
Raw total energy
-43.6993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.9925
Total magnetisation
12.8852
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

Mn7Pd9 Mn Hg

Computed at

2019-02-08 17:01:37

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: agm002346121).

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 agm002346121
data_agm002346121
_cell_length_a     2.98195
_cell_length_b     7.81385
_cell_length_c     7.81385
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.67461
_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 0.50000 0.62747 1.00000 1.00000
  Mn2 Mn 0.50000 1.00000 0.62747 1.00000
  Mn3 Mn 0.50000 0.37253 0.37253 1.00000
  Hg1 Hg 0.00000 0.30139 0.00000 1.00000
  Hg2 Hg 0.00000 0.69861 0.69861 1.00000
  Hg3 Hg 0.00000 0.00000 0.30139 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.66667 0.33333 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
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