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Mn2HgH6Rh

Alexandria ALEX

Alex-ID: agm007704349 · Space group: C2/c (#15)

Basic Information

Formula
Mn2HgH6Rh
Alex-ID
agm007704349
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.83
ų
Cell a
6.0317
Å
Cell b
6.0317
Å
Cell c
4.9082
Å
α angle
79.79
°
β angle
79.79
°
γ angle
86.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2HgH6Rh
Mn
4.00 · 20.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-89.3883
eV
Raw total energy
-89.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.2743
Total magnetisation
12.3236
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Mn4H3 HgH4 MnH3Rh2 MnRh

Computed at

2024-02-09 06:50:33

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: agm007704349).

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 agm007704349
data_agm007704349
_cell_length_a     6.03169
_cell_length_b     6.03169
_cell_length_c     4.90821
_cell_angle_alpha  79.78728
_cell_angle_beta   79.78728
_cell_angle_gamma  86.10728
_cell_volume       172.83110
_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 0.90187 0.70493 0.89572 1.00000
  Mn2 Mn 0.29507 0.09813 0.60428 1.00000
  Mn3 Mn 0.09813 0.29507 0.10428 1.00000
  Mn4 Mn 0.70493 0.90187 0.39572 1.00000
  Hg1 Hg 0.18641 0.81359 0.25000 1.00000
  Hg2 Hg 0.81359 0.18641 0.75000 1.00000
  H1 H 0.49957 0.11032 0.28979 1.00000
  H2 H 0.88968 0.50043 0.21021 1.00000
  H3 H 0.50043 0.88968 0.71021 1.00000
  H4 H 0.11032 0.49957 0.78979 1.00000
  H5 H 0.70750 0.87312 0.06023 1.00000
  H6 H 0.12688 0.29250 0.43977 1.00000
  H7 H 0.29250 0.12688 0.93977 1.00000
  H8 H 0.87312 0.70750 0.56023 1.00000
  H9 H 0.55485 0.64178 0.41140 1.00000
  H10 H 0.35822 0.44515 0.08860 1.00000
  H11 H 0.44515 0.35822 0.58860 1.00000
  H12 H 0.64178 0.55485 0.91140 1.00000
  Rh1 Rh 0.61408 0.38592 0.25000 1.00000
  Rh2 Rh 0.38592 0.61408 0.75000 1.00000
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