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Mn2H5

Alexandria ALEX

Alex-ID: agm007354375 · Space group: C2/c (#15)

Basic Information

Formula
Mn2H5
Alex-ID
agm007354375
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
80.65
ų
Cell a
6.0289
Å
Cell b
6.0289
Å
Cell c
4.2069
Å
α angle
89.41
°
β angle
89.41
°
γ angle
148.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H5
Mn
4.00 · 28.6%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-68.5824
eV
Raw total energy
-68.5824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
2.6467
Total magnetisation
9.9417
μB

Additional Information

Prototype ID

A2B5_617_spg15

Decomposition

MnH2 H2

Computed at

2024-02-09 02:56:10

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: agm007354375).

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 agm007354375
data_agm007354375
_cell_length_a     6.02889
_cell_length_b     6.02889
_cell_length_c     4.20693
_cell_angle_alpha  89.40680
_cell_angle_beta   89.40680
_cell_angle_gamma  148.14466
_cell_volume       80.64580
_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 0.34173 0.65827 0.25000 1.00000
  Mn2 Mn 0.65827 0.34173 0.75000 1.00000
  Mn3 Mn 0.08474 0.91526 0.25000 1.00000
  Mn4 Mn 0.91526 0.08474 0.75000 1.00000
  H1 H 0.21084 0.26618 0.42502 1.00000
  H2 H 0.19390 0.81064 0.50476 1.00000
  H3 H 0.37166 0.62834 0.75000 1.00000
  H4 H 0.18936 0.80610 0.99524 1.00000
  H5 H 0.26618 0.21084 0.92502 1.00000
  H6 H 0.73382 0.78916 0.07498 1.00000
  H7 H 0.81064 0.19390 0.00476 1.00000
  H8 H 0.62834 0.37166 0.25000 1.00000
  H9 H 0.80610 0.18936 0.49524 1.00000
  H10 H 0.78916 0.73382 0.57498 1.00000
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