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MnH6Ru2Pt

Alexandria ALEX

Alex-ID: agm007964166 · Space group: C2/c (#15)

Basic Information

Formula
MnH6Ru2Pt
Alex-ID
agm007964166
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.73
ų
Cell a
6.3501
Å
Cell b
6.3501
Å
Cell c
4.3639
Å
α angle
74.75
°
β angle
74.75
°
γ angle
87.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH6Ru2Pt
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
0.0814
eV/atom
Corrected total energy
-104.8670
eV
Raw total energy
-104.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.8753
Total magnetisation
6.6593
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

H8Ru3 Mn(H4Ru)2 H10Pt MnPt

Computed at

2024-03-15 22:42:53.147852

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: agm007964166).

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 agm007964166
data_agm007964166
_cell_length_a     6.35008
_cell_length_b     6.35008
_cell_length_c     4.36392
_cell_angle_alpha  74.74517
_cell_angle_beta   74.74517
_cell_angle_gamma  87.49269
_cell_volume       163.72532
_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 0.82446 0.17554 0.25000 1.00000
  Mn2 Mn 0.17554 0.82446 0.75000 1.00000
  H1 H 0.52668 0.01250 0.22713 1.00000
  H2 H 0.98750 0.47332 0.27287 1.00000
  H3 H 0.47332 0.98750 0.77287 1.00000
  H4 H 0.01250 0.52668 0.72713 1.00000
  H5 H 0.26811 0.10230 0.50522 1.00000
  H6 H 0.89770 0.73189 0.99478 1.00000
  H7 H 0.73189 0.89770 0.49478 1.00000
  H8 H 0.10230 0.26811 0.00522 1.00000
  H9 H 0.37467 0.33390 0.05828 1.00000
  H10 H 0.66610 0.62533 0.44172 1.00000
  H11 H 0.62533 0.66610 0.94172 1.00000
  H12 H 0.33390 0.37467 0.55828 1.00000
  Ru1 Ru 0.05528 0.27835 0.61592 1.00000
  Ru2 Ru 0.72165 0.94472 0.88408 1.00000
  Ru3 Ru 0.94472 0.72165 0.38408 1.00000
  Ru4 Ru 0.27835 0.05528 0.11592 1.00000
  Pt1 Pt 0.38099 0.61901 0.25000 1.00000
  Pt2 Pt 0.61901 0.38099 0.75000 1.00000
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