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Mn4AgHgH8

Alexandria ALEX

Alex-ID: agm007013885 · Space group: R3m (#160)

Basic Information

Formula
Mn4AgHgH8
Alex-ID
agm007013885
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
117.36
ų
Cell a
5.7413
Å
Cell b
5.7413
Å
Cell c
5.7413
Å
α angle
54.72
°
β angle
54.72
°
γ angle
54.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4AgHgH8
Mn
4.00 · 28.6%
Ag
1.00 · 7.1%
Hg
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
0.1219
eV/atom
Corrected total energy
-64.1018
eV
Raw total energy
-64.1018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
4.4873
Total magnetisation
9.7894
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

MnH2 Mn4H3 Ag HgH4

Computed at

2024-01-28 15:36:57.518121

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: agm007013885).

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 agm007013885
data_agm007013885
_cell_length_a     5.74132
_cell_length_b     5.74132
_cell_length_c     5.74132
_cell_angle_alpha  54.72009
_cell_angle_beta   54.72009
_cell_angle_gamma  54.72009
_cell_volume       117.36175
_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 0.37025 0.37025 0.37025 1.00000
  Mn2 Mn 0.00504 0.00504 0.50157 1.00000
  Mn3 Mn 0.50157 0.00504 0.00504 1.00000
  Mn4 Mn 0.00504 0.50157 0.00504 1.00000
  Ag1 Ag 0.64794 0.64794 0.64794 1.00000
  Hg1 Hg 0.99765 0.99765 0.99765 1.00000
  H1 H 0.68074 0.68074 0.24040 1.00000
  H2 H 0.24040 0.68074 0.68074 1.00000
  H3 H 0.68074 0.24040 0.68074 1.00000
  H4 H 0.78074 0.78074 0.78074 1.00000
  H5 H 0.28796 0.28796 0.77692 1.00000
  H6 H 0.77692 0.28796 0.28796 1.00000
  H7 H 0.28796 0.77692 0.28796 1.00000
  H8 H 0.23703 0.23703 0.23703 1.00000
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