Navigation

HEAS Data Platform · Materials Science Database

Mo(NCl2)3

Alexandria ALEX

Alex-ID: agm005286511 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
Mo(NCl2)3
Alex-ID
agm005286511
Elements
3
Sites
20
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
588.05
ų
Cell a
8.8784
Å
Cell b
8.8784
Å
Cell c
7.4601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(NCl2)3
Mo
2.00 · 10.0%
N
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
1.4868
eV/atom
Formation energy
0.5714
eV/atom
Corrected total energy
-72.9943
eV
Raw total energy
-72.9943
eV

Electronic Structure

Indirect band gap
1.1986
eV
Direct band gap
1.2173
eV
DOS at Fermi level
-0.0229
Total magnetisation
17.7829
μB

Additional Information

Prototype ID

AB3C6_107_spg84

Decomposition

MoCl5 N2Cl Mo2NCl7

Computed at

2023-05-08 06:19:31.699463

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: agm005286511).

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 agm005286511
data_agm005286511
_cell_length_a     8.87838
_cell_length_b     8.87838
_cell_length_c     7.46011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.04871
_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 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.73788 0.09351 0.50000 1.00000
  N4 N 0.26212 0.90649 0.50000 1.00000
  N5 N 0.09351 0.26212 0.00000 1.00000
  N6 N 0.90649 0.73788 0.00000 1.00000
  Cl1 Cl 0.93135 0.75127 0.50000 1.00000
  Cl2 Cl 0.06865 0.24873 0.50000 1.00000
  Cl3 Cl 0.75127 0.06865 0.00000 1.00000
  Cl4 Cl 0.24873 0.93135 0.00000 1.00000
  Cl5 Cl 0.82236 0.45114 0.28071 1.00000
  Cl6 Cl 0.17764 0.54886 0.28071 1.00000
  Cl7 Cl 0.45114 0.17764 0.78071 1.00000
  Cl8 Cl 0.54886 0.82236 0.78071 1.00000
  Cl9 Cl 0.17764 0.54886 0.71929 1.00000
  Cl10 Cl 0.82236 0.45114 0.71929 1.00000
  Cl11 Cl 0.54886 0.82236 0.21929 1.00000
  Cl12 Cl 0.45114 0.17764 0.21929 1.00000
Get direct link