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Mn2ZnHgH8

Alexandria ALEX

Alex-ID: agm007181592 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mn2ZnHgH8
Alex-ID
agm007181592
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
134.79
ų
Cell a
7.9352
Å
Cell b
7.9352
Å
Cell c
7.9352
Å
α angle
33.39
°
β angle
33.39
°
γ angle
33.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2ZnHgH8
Mn
2.00 · 16.7%
Zn
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-45.3491
eV
Raw total energy
-45.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1109
eV
DOS at Fermi level
2.5528
Total magnetisation
3.9974
μB

Additional Information

Prototype ID

ABC2D8_324_spg148

Decomposition

MnH2 MnZn2H5 Mn4H3 HgH4

Computed at

2024-01-28 15:37:10.082893

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: agm007181592).

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 agm007181592
data_agm007181592
_cell_length_a     7.93516
_cell_length_b     7.93516
_cell_length_c     7.93516
_cell_angle_alpha  33.39421
_cell_angle_beta   33.39421
_cell_angle_gamma  33.39421
_cell_volume       134.78590
_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 0.67364 0.67364 0.67364 1.00000
  Mn2 Mn 0.32636 0.32636 0.32636 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.74244 0.74244 0.74244 1.00000
  H2 H 0.43233 0.05920 0.63948 1.00000
  H3 H 0.25756 0.25756 0.25756 1.00000
  H4 H 0.05920 0.63948 0.43233 1.00000
  H5 H 0.94080 0.36052 0.56767 1.00000
  H6 H 0.63948 0.43233 0.05920 1.00000
  H7 H 0.36052 0.56767 0.94080 1.00000
  H8 H 0.56767 0.94080 0.36052 1.00000
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