Navigation

HEAS Data Platform · Materials Science Database

MnH7N2

Alexandria ALEX

Alex-ID: agm006205672 · Space group: P-1 (#2)

Basic Information

Formula
MnH7N2
Alex-ID
agm006205672
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
72.05
ų
Cell a
9.5162
Å
Cell b
9.5797
Å
Cell c
9.5989
Å
α angle
17.79
°
β angle
17.80
°
γ angle
18.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH7N2
H
7.00 · 70.0%
Mn
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4078
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-48.2497
eV
Raw total energy
-48.2497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
1.8993
Total magnetisation
2.9423
μB

Additional Information

Prototype ID

AB2C7_1403_spg2

Decomposition

H9N Mn4H3 H3N

Computed at

2023-12-26 19:53:42

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: agm006205672).

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 agm006205672
data_agm006205672
_cell_length_a     9.51620
_cell_length_b     9.57974
_cell_length_c     9.59894
_cell_angle_alpha  17.78568
_cell_angle_beta   17.80496
_cell_angle_gamma  18.06840
_cell_volume       72.05406
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.29590 0.88936 0.22883 1.00000
  H3 H 0.75840 0.73293 0.72346 1.00000
  H4 H 0.24160 0.26707 0.27654 1.00000
  H5 H 0.73832 0.82571 0.02991 1.00000
  H6 H 0.26168 0.17429 0.97009 1.00000
  H7 H 0.70410 0.11064 0.77117 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.71208 0.69655 0.69717 1.00000
  N2 N 0.28792 0.30345 0.30283 1.00000
Get direct link