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Mo2(H3N)3

Alexandria ALEX

Alex-ID: agm006200323 · Space group: P1 (#1)

Basic Information

Formula
Mo2(H3N)3
Alex-ID
agm006200323
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.85
ų
Cell a
6.8664
Å
Cell b
2.8953
Å
Cell c
10.1684
Å
α angle
86.37
°
β angle
71.93
°
γ angle
125.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2(H3N)3
Mo
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2946
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-77.0512
eV
Raw total energy
-77.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3070
eV
DOS at Fermi level
2.6456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1253_spg1

Decomposition

H3N Mo

Computed at

2024-02-07 12:01:37

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: agm006200323).

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 agm006200323
data_agm006200323
_cell_length_a     6.86640
_cell_length_b     2.89530
_cell_length_c     10.16842
_cell_angle_alpha  86.37178
_cell_angle_beta   71.93339
_cell_angle_gamma  125.36206
_cell_volume       148.84718
_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 0.36134 0.56293 0.92300 1.00000
  Mo2 Mo 0.59317 0.49297 0.10164 1.00000
  N1 N 0.53493 0.84816 0.24646 1.00000
  N2 N 0.97633 0.01074 0.98133 1.00000
  N3 N 0.48630 0.29781 0.77351 1.00000
  H1 H 0.85373 0.78507 0.38037 1.00000
  H2 H 0.89462 0.70990 0.43322 1.00000
  H3 H 0.65010 0.08301 0.96220 1.00000
  H4 H 0.10979 0.50544 0.58956 1.00000
  H5 H 0.58920 0.46696 0.66250 1.00000
  H6 H 0.48544 0.75161 0.35585 1.00000
  H7 H 0.19174 0.68153 0.62851 1.00000
  H8 H 0.98801 0.86895 0.89009 1.00000
  H9 H 0.28531 0.93492 0.07175 1.00000
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