Navigation

HEAS Data Platform · Materials Science Database

MoH7N2

Alexandria ALEX

Alex-ID: agm006204589 · Space group: P1 (#1)

Basic Information

Formula
MoH7N2
Alex-ID
agm006204589
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.26
ų
Cell a
5.4046
Å
Cell b
7.9468
Å
Cell c
2.8925
Å
α angle
120.02
°
β angle
84.80
°
γ angle
125.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH7N2
H
7.00 · 70.0%
Mo
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2474
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-51.4439
eV
Raw total energy
-51.4439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1705
eV
DOS at Fermi level
1.3889
Total magnetisation
0.9507
μB

Additional Information

Prototype ID

AB2C7_560_spg12

Decomposition

MoH H3N

Computed at

2024-02-07 12:09:32

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: agm006204589).

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 agm006204589
data_agm006204589
_cell_length_a     5.40462
_cell_length_b     7.94678
_cell_length_c     2.89245
_cell_angle_alpha  120.01827
_cell_angle_beta   84.80246
_cell_angle_gamma  125.29900
_cell_volume       84.25506
_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 0.36028 0.52866 0.51898 1.00000
  H2 H 0.01974 0.80573 0.28032 1.00000
  H3 H 0.64159 0.22738 0.02893 1.00000
  H4 H 0.33686 0.76041 0.86374 1.00000
  H5 H 0.49417 0.72700 0.34682 1.00000
  H6 H 0.63203 0.35778 0.68971 1.00000
  H7 H 0.00342 0.15879 0.76636 1.00000
  Mo1 Mo 0.03662 0.99518 0.03849 1.00000
  N1 N 0.47901 0.71354 0.68289 1.00000
  N2 N 0.49628 0.22552 0.28375 1.00000
Get direct link