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MnH5PtRh

Alexandria ALEX

Alex-ID: agm006834050 · Space group: C2/c (#15)

Basic Information

Formula
MnH5PtRh
Alex-ID
agm006834050
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
134.21
ų
Cell a
4.8310
Å
Cell b
4.8310
Å
Cell c
8.8806
Å
α angle
55.68
°
β angle
55.68
°
γ angle
84.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH5PtRh
Mn
2.00 · 12.5%
H
10.00 · 62.5%
Pt
2.00 · 12.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-78.6439
eV
Raw total energy
-78.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.0930
Total magnetisation
8.7686
μB

Additional Information

Prototype ID

ABCD5_239_spg15

Decomposition

MnPt H10Pt MnH2 H8Rh3

Computed at

2024-05-29 07:07:53.072311

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: agm006834050).

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 agm006834050
data_agm006834050
_cell_length_a     4.83098
_cell_length_b     4.83098
_cell_length_c     8.88063
_cell_angle_alpha  55.68410
_cell_angle_beta   55.68410
_cell_angle_gamma  84.07213
_cell_volume       134.21412
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.02052 0.97948 0.75000 1.00000
  H2 H 0.97948 0.02052 0.25000 1.00000
  H3 H 0.51588 0.98318 0.75112 1.00000
  H4 H 0.48412 0.01682 0.24888 1.00000
  H5 H 0.01682 0.48412 0.74888 1.00000
  H6 H 0.98318 0.51588 0.25112 1.00000
  H7 H 0.68202 0.61229 0.57086 1.00000
  H8 H 0.31798 0.38771 0.42914 1.00000
  H9 H 0.38771 0.31798 0.92914 1.00000
  H10 H 0.61229 0.68202 0.07086 1.00000
  Pt1 Pt 0.29131 0.70869 0.75000 1.00000
  Pt2 Pt 0.70869 0.29131 0.25000 1.00000
  Rh1 Rh 0.74461 0.25539 0.75000 1.00000
  Rh2 Rh 0.25539 0.74461 0.25000 1.00000
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