Navigation

HEAS Data Platform · Materials Science Database

MnZn(H3Rh)2

Alexandria ALEX

Alex-ID: agm007704237 · Space group: C2/c (#15)

Basic Information

Formula
MnZn(H3Rh)2
Alex-ID
agm007704237
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.78
ų
Cell a
5.8640
Å
Cell b
5.8640
Å
Cell c
5.4191
Å
α angle
91.62
°
β angle
91.62
°
γ angle
82.90
°

Composition

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

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-89.8788
eV
Raw total energy
-89.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
4.6354
Total magnetisation
8.5722
μB

Additional Information

Prototype ID

ABC2D6_1766_spg15

Decomposition

MnZn(H2Rh)2 H2

Computed at

2024-03-05 17:28:35.048482

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: agm007704237).

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 agm007704237
data_agm007704237
_cell_length_a     5.86396
_cell_length_b     5.86396
_cell_length_c     5.41908
_cell_angle_alpha  91.61507
_cell_angle_beta   91.61507
_cell_angle_gamma  82.90433
_cell_volume       184.78289
_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 0.42364 0.57636 0.25000 1.00000
  Mn2 Mn 0.57636 0.42364 0.75000 1.00000
  Zn1 Zn 0.99087 0.00913 0.25000 1.00000
  Zn2 Zn 0.00913 0.99087 0.75000 1.00000
  H1 H 0.61476 0.86688 0.27912 1.00000
  H2 H 0.13312 0.38524 0.22088 1.00000
  H3 H 0.38524 0.13312 0.72088 1.00000
  H4 H 0.86688 0.61476 0.77912 1.00000
  H5 H 0.36418 0.12088 0.34151 1.00000
  H6 H 0.87912 0.63582 0.15849 1.00000
  H7 H 0.63582 0.87912 0.65849 1.00000
  H8 H 0.12088 0.36418 0.84151 1.00000
  H9 H 0.56848 0.29543 0.06416 1.00000
  H10 H 0.70457 0.43152 0.43584 1.00000
  H11 H 0.43152 0.70457 0.93584 1.00000
  H12 H 0.29543 0.56848 0.56416 1.00000
  Rh1 Rh 0.18339 0.31012 0.53043 1.00000
  Rh2 Rh 0.68988 0.81661 0.96957 1.00000
  Rh3 Rh 0.81661 0.68988 0.46957 1.00000
  Rh4 Rh 0.31012 0.18339 0.03043 1.00000
Get direct link