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Mn2H4PtRh

Alexandria ALEX

Alex-ID: agm007485086 · Space group: I-4 (#82)

Basic Information

Formula
Mn2H4PtRh
Alex-ID
agm007485086
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
73.23
ų
Cell a
5.1900
Å
Cell b
5.1900
Å
Cell c
5.1900
Å
α angle
133.09
°
β angle
133.09
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H4PtRh
Mn
2.00 · 25.0%
H
4.00 · 50.0%
Pt
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.0758
eV/atom
Corrected total energy
-45.3441
eV
Raw total energy
-45.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
3.3608
Total magnetisation
8.2073
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

MnH3Rh2 MnPt MnH2 H8Rh3

Computed at

2024-03-15 17:50:09.480265

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: agm007485086).

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 agm007485086
data_agm007485086
_cell_length_a     5.19000
_cell_length_b     5.19000
_cell_length_c     5.19000
_cell_angle_alpha  133.08574
_cell_angle_beta   133.08574
_cell_angle_gamma  68.51954
_cell_volume       73.23258
_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
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  H1 H 0.38044 0.38311 0.51736 1.00000
  H2 H 0.61689 0.13426 0.99733 1.00000
  H3 H 0.13693 0.61956 0.00267 1.00000
  H4 H 0.86574 0.86307 0.48264 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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