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MnHg9O10

Alexandria ALEX

Alex-ID: agm008317353 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MnHg9O10
Alex-ID
agm008317353
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.05
ų
Cell a
6.2740
Å
Cell b
8.7070
Å
Cell c
8.0077
Å
α angle
112.42
°
β angle
111.85
°
γ angle
95.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHg9O10
Mn
1.00 · 5.0%
Hg
9.00 · 45.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.6980
eV/atom
Corrected total energy
-75.9596
eV
Raw total energy
-67.2559
eV

Electronic Structure

Indirect band gap
0.7906
eV
Direct band gap
0.9310
eV
DOS at Fermi level
-0.0644
Total magnetisation
2.9426
μB

Additional Information

Prototype ID

AB9C10_13_spg2

Decomposition

Mn2O3 HgO Hg

Computed at

2024-07-19 10:11:47.228450

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: agm008317353).

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 agm008317353
data_agm008317353
_cell_length_a     6.27402
_cell_length_b     8.70697
_cell_length_c     8.00770
_cell_angle_alpha  112.41619
_cell_angle_beta   111.85257
_cell_angle_gamma  95.30805
_cell_volume       361.04712
_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
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.32868 0.82865 0.75684 1.00000
  Hg3 Hg 0.67132 0.17135 0.24316 1.00000
  Hg4 Hg 0.84638 0.77925 0.24157 1.00000
  Hg5 Hg 0.15362 0.22075 0.75843 1.00000
  Hg6 Hg 0.27853 0.33404 0.45507 1.00000
  Hg7 Hg 0.72147 0.66596 0.54493 1.00000
  Hg8 Hg 0.10517 0.62597 0.98121 1.00000
  Hg9 Hg 0.89483 0.37403 0.01879 1.00000
  O1 O 0.32331 0.77732 0.47821 1.00000
  O2 O 0.67669 0.22268 0.52179 1.00000
  O3 O 0.76697 0.77511 0.83930 1.00000
  O4 O 0.23303 0.22489 0.16070 1.00000
  O5 O 0.98661 0.00573 0.75686 1.00000
  O6 O 0.01339 0.99427 0.24314 1.00000
  O7 O 0.26530 0.87814 0.01149 1.00000
  O8 O 0.73470 0.12186 0.98851 1.00000
  O9 O 0.69388 0.56766 0.25703 1.00000
  O10 O 0.30612 0.43234 0.74297 1.00000
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