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Mo4HN8

Alexandria ALEX

Alex-ID: agm098305529 · Space group: P1 (#1)

Basic Information

Formula
Mo4HN8
Alex-ID
agm098305529
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.88
ų
Cell a
3.9287
Å
Cell b
7.6772
Å
Cell c
5.3430
Å
α angle
52.45
°
β angle
84.27
°
γ angle
92.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4HN8
Mo
4.00 · 30.8%
H
1.00 · 7.7%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.6619
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-108.6200
eV
Raw total energy
-108.6199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_907_spg1

Decomposition

Mo15N16 MoN2 H3N

Computed at

2025-04-29 19:24:39

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: agm098305529).

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 agm098305529
data_agm098305529
_cell_length_a     3.92871
_cell_length_b     7.67719
_cell_length_c     5.34297
_cell_angle_alpha  52.44809
_cell_angle_beta   84.27353
_cell_angle_gamma  92.82856
_cell_volume       125.87799
_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
  Mo1 Mo 0.00874 0.85887 0.04481 1.00000
  Mo2 Mo 0.98020 0.47052 0.00721 1.00000
  Mo3 Mo 0.10295 0.38113 0.56205 1.00000
  Mo4 Mo 0.83085 0.94652 0.46289 1.00000
  H1 H 0.97786 0.12542 0.99764 1.00000
  N1 N 0.19048 0.19058 0.39913 1.00000
  N2 N 0.30126 0.63242 0.09436 1.00000
  N3 N 0.36178 0.61184 0.60946 1.00000
  N4 N 0.60803 0.30429 0.52844 1.00000
  N5 N 0.31443 0.84695 0.37404 1.00000
  N6 N 0.55265 0.20027 0.39754 1.00000
  N7 N 0.72475 0.62238 0.60460 1.00000
  N8 N 0.54602 0.80882 0.91784 1.00000
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