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MgMn(H3Rh)2

Alexandria ALEX

Alex-ID: agm008017643 · Space group: C2/c (#15)

Basic Information

Formula
MgMn(H3Rh)2
Alex-ID
agm008017643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
165.62
ų
Cell a
5.7088
Å
Cell b
5.7088
Å
Cell c
5.3145
Å
α angle
80.27
°
β angle
80.27
°
γ angle
98.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn(H3Rh)2
Mg
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.1841
eV/atom
Corrected total energy
-93.4928
eV
Raw total energy
-93.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.4753
Total magnetisation
8.5086
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

MnH2 Mn4H3 MgH5Rh2

Computed at

2024-03-15 22:07:41.490621

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: agm008017643).

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 agm008017643
data_agm008017643
_cell_length_a     5.70882
_cell_length_b     5.70882
_cell_length_c     5.31446
_cell_angle_alpha  80.26671
_cell_angle_beta   80.26671
_cell_angle_gamma  98.18714
_cell_volume       165.62428
_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
  Mg1 Mg 0.83289 0.16711 0.25000 1.00000
  Mg2 Mg 0.16711 0.83289 0.75000 1.00000
  Mn1 Mn 0.40676 0.59324 0.25000 1.00000
  Mn2 Mn 0.59324 0.40676 0.75000 1.00000
  H1 H 0.46211 0.90405 0.36341 1.00000
  H2 H 0.09595 0.53789 0.13659 1.00000
  H3 H 0.53789 0.09595 0.63659 1.00000
  H4 H 0.90405 0.46211 0.86341 1.00000
  H5 H 0.17788 0.15427 0.44334 1.00000
  H6 H 0.84573 0.82212 0.05666 1.00000
  H7 H 0.82212 0.84573 0.55666 1.00000
  H8 H 0.15427 0.17788 0.94334 1.00000
  H9 H 0.52042 0.33322 0.11344 1.00000
  H10 H 0.66678 0.47958 0.38656 1.00000
  H11 H 0.47958 0.66678 0.88656 1.00000
  H12 H 0.33322 0.52042 0.61344 1.00000
  Rh1 Rh 0.06755 0.32499 0.67430 1.00000
  Rh2 Rh 0.67501 0.93245 0.82570 1.00000
  Rh3 Rh 0.93245 0.67501 0.32570 1.00000
  Rh4 Rh 0.32499 0.06755 0.17430 1.00000
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