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Mn2(H3N)3

Alexandria ALEX

Alex-ID: agm006202292 · Space group: P1 (#1)

Basic Information

Formula
Mn2(H3N)3
Alex-ID
agm006202292
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.28
ų
Cell a
14.1575
Å
Cell b
12.7831
Å
Cell c
3.7901
Å
α angle
77.93
°
β angle
85.44
°
γ angle
159.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(H3N)3
Mn
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
-0.2039
eV/atom
Corrected total energy
-74.2094
eV
Raw total energy
-74.2094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.6765
Total magnetisation
4.3777
μB

Additional Information

Prototype ID

A2B3C9_1514_spg1

Decomposition

Mn8HN Mn2H H3N

Computed at

2024-02-02 09:25:46

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: agm006202292).

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 agm006202292
data_agm006202292
_cell_length_a     14.15751
_cell_length_b     12.78309
_cell_length_c     3.79014
_cell_angle_alpha  77.92829
_cell_angle_beta   85.44134
_cell_angle_gamma  159.56968
_cell_volume       138.27985
_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 0.58774 0.93610 0.81958 1.00000
  Mn2 Mn 0.79883 0.28713 0.00931 1.00000
  N1 N 0.49544 0.81210 0.43398 1.00000
  N2 N 0.55214 0.57789 0.45177 1.00000
  N3 N 0.80955 0.33013 0.47523 1.00000
  H1 H 0.42737 0.36364 0.64462 1.00000
  H2 H 0.27886 0.32485 0.77062 1.00000
  H3 H 0.56742 0.12328 0.69318 1.00000
  H4 H 0.63172 0.68089 0.09682 1.00000
  H5 H 0.00924 0.30814 0.43339 1.00000
  H6 H 0.58983 0.35870 0.06154 1.00000
  H7 H 0.14074 0.41611 0.81886 1.00000
  H8 H 0.37685 0.91348 0.39762 1.00000
  H9 H 0.73427 0.56759 0.89347 1.00000
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