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Mn3H8Ru

Alexandria ALEX

Alex-ID: agm006532735 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3H8Ru
Alex-ID
agm006532735
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.15
ų
Cell a
5.2158
Å
Cell b
5.2158
Å
Cell c
5.2158
Å
α angle
132.29
°
β angle
132.29
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3H8Ru
Mn
3.00 · 25.0%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.0648
eV/atom
Corrected total energy
-63.4795
eV
Raw total energy
-63.4795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
3.3567
Total magnetisation
9.3642
μB

Additional Information

Prototype ID

AB3C8_143_spg1

Decomposition

Mn(H4Ru)2 Mn2H3Ru MnH2

Computed at

2024-02-29 18:17:43.089809

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: agm006532735).

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 agm006532735
data_agm006532735
_cell_length_a     5.21582
_cell_length_b     5.21582
_cell_length_c     5.21582
_cell_angle_alpha  132.28927
_cell_angle_beta   132.28927
_cell_angle_gamma  69.77254
_cell_volume       76.15162
_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 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.37638 0.37638 0.50138 1.00000
  H2 H 0.87500 0.87500 0.49862 1.00000
  H3 H 0.62362 0.12500 0.00000 1.00000
  H4 H 0.12500 0.62362 0.00000 1.00000
  H5 H 0.62362 0.62362 0.49862 1.00000
  H6 H 0.12500 0.12500 0.50138 1.00000
  H7 H 0.37638 0.87500 0.00000 1.00000
  H8 H 0.87500 0.37638 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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