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HEAS Data Platform · Materials Science Database

Mn3Hg3PdO8

Alexandria ALEX

Alex-ID: agm045375247 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Hg3PdO8
Alex-ID
agm045375247
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.53
ų
Cell a
6.4780
Å
Cell b
6.4780
Å
Cell c
7.4865
Å
α angle
62.60
°
β angle
117.40
°
γ angle
120.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Hg3PdO8
Mn
3.00 · 20.0%
Hg
3.00 · 20.0%
Pd
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-1.1972
eV/atom
Corrected total energy
-91.4085
eV
Raw total energy
-80.7476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.1106
Total magnetisation
13.1906
μB

Additional Information

Prototype ID

AB3C3D8_34_spg12

Decomposition

HgO Mn2O3 Hg PdO

Computed at

2025-02-28 04:44:38

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: agm045375247).

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 agm045375247
data_agm045375247
_cell_length_a     6.47798
_cell_length_b     6.47798
_cell_length_c     7.48652
_cell_angle_alpha  62.60040
_cell_angle_beta   117.39960
_cell_angle_gamma  120.50465
_cell_volume       229.52971
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  O1 O 0.89459 0.10541 0.17712 1.00000
  O2 O 0.10541 0.89459 0.82288 1.00000
  O3 O 0.38046 0.61954 0.13418 1.00000
  O4 O 0.61954 0.38046 0.86582 1.00000
  O5 O 0.89450 0.60985 0.17609 1.00000
  O6 O 0.10550 0.39015 0.82391 1.00000
  O7 O 0.39015 0.10550 0.17609 1.00000
  O8 O 0.60985 0.89450 0.82391 1.00000
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