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Mn4H5N

Alexandria ALEX

Alex-ID: agm006513670 · Space group: Immm (#71)

Basic Information

Formula
Mn4H5N
Alex-ID
agm006513670
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
70.35
ų
Cell a
5.6748
Å
Cell b
5.6748
Å
Cell c
5.6748
Å
α angle
150.75
°
β angle
127.39
°
γ angle
61.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4H5N
Mn
4.00 · 40.0%
H
5.00 · 50.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-61.9167
eV
Raw total energy
-61.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.5143
Total magnetisation
8.4783
μB

Additional Information

Prototype ID

AB4C5_175_spg12

Decomposition

Mn2H H3N

Computed at

2024-10-21 21:28:24.351447

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: agm006513670).

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 agm006513670
data_agm006513670
_cell_length_a     5.67479
_cell_length_b     5.67479
_cell_length_c     5.67479
_cell_angle_alpha  150.75032
_cell_angle_beta   127.39463
_cell_angle_gamma  61.32765
_cell_volume       70.34812
_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 0.79322 0.79322 0.00000 1.00000
  Mn2 Mn 0.74410 0.50000 0.24410 1.00000
  Mn3 Mn 0.20678 0.20678 0.00000 1.00000
  Mn4 Mn 0.25590 0.50000 0.75590 1.00000
  H1 H 0.59644 0.32052 0.27592 1.00000
  H2 H 0.04460 0.32052 0.72408 1.00000
  H3 H 0.95540 0.67948 0.27592 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  H5 H 0.40356 0.67948 0.72408 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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