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MnNi(H2Rh)2

Alexandria ALEX

Alex-ID: agm007474248 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
MnNi(H2Rh)2
Alex-ID
agm007474248
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
68.86
ų
Cell a
5.0146
Å
Cell b
5.0146
Å
Cell c
2.9195
Å
α angle
89.90
°
β angle
89.90
°
γ angle
69.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi(H2Rh)2
Mn
1.00 · 12.5%
Ni
1.00 · 12.5%
H
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.0490
eV/atom
Corrected total energy
-43.0070
eV
Raw total energy
-43.0070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
2.9999
Total magnetisation
4.9217
μB

Additional Information

Prototype ID

ABC2D4_960_spg1

Decomposition

MnNi4H5 MnH3Rh2 MnH4Rh3

Computed at

2024-03-21 05:32:01

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: agm007474248).

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 agm007474248
data_agm007474248
_cell_length_a     5.01456
_cell_length_b     5.01456
_cell_length_c     2.91952
_cell_angle_alpha  89.90090
_cell_angle_beta   89.90090
_cell_angle_gamma  69.70306
_cell_volume       68.85510
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.41209 0.84683 0.00054 1.00000
  H2 H 0.58791 0.15317 0.99946 1.00000
  H3 H 0.84683 0.41209 0.00054 1.00000
  H4 H 0.15317 0.58791 0.99946 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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