Navigation

HEAS Data Platform · Materials Science Database

Na5(MoCl6)2

Alexandria ALEX

Alex-ID: agm005657876 · Space group: C2/m (#12)

Basic Information

Formula
Na5(MoCl6)2
Alex-ID
agm005657876
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.61
ų
Cell a
7.3875
Å
Cell b
8.7772
Å
Cell c
9.3204
Å
α angle
109.28
°
β angle
90.00
°
γ angle
114.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(MoCl6)2
Na
5.00 · 26.3%
Mo
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-1.6426
eV/atom
Corrected total energy
-74.5122
eV
Raw total energy
-74.5122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.6955
Total magnetisation
4.9902
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Na2MoCl6 Na3Mo3Cl13 NaCl

Computed at

2023-06-26 00:23:05.672730

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: agm005657876).

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 agm005657876
data_agm005657876
_cell_length_a     7.38746
_cell_length_b     8.77717
_cell_length_c     9.32037
_cell_angle_alpha  109.28197
_cell_angle_beta   90.00000
_cell_angle_gamma  114.88723
_cell_volume       510.60870
_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
  Na1 Na 0.27184 0.54367 0.56647 1.00000
  Na2 Na 0.32996 0.65992 0.21562 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.67004 0.34008 0.78438 1.00000
  Na5 Na 0.72816 0.45633 0.43353 1.00000
  Mo1 Mo 0.75012 0.00000 0.00000 1.00000
  Mo2 Mo 0.24988 1.00000 1.00000 1.00000
  Cl1 Cl 0.02824 0.05648 0.18738 1.00000
  Cl2 Cl 0.10124 0.69112 0.96429 1.00000
  Cl3 Cl 0.58988 0.69112 0.96429 1.00000
  Cl4 Cl 0.10464 0.71141 0.43648 1.00000
  Cl5 Cl 0.60677 0.71141 0.43648 1.00000
  Cl6 Cl 0.47430 0.94859 0.80953 1.00000
  Cl7 Cl 0.52570 0.05141 0.19047 1.00000
  Cl8 Cl 0.89536 0.28859 0.56352 1.00000
  Cl9 Cl 0.39323 0.28859 0.56352 1.00000
  Cl10 Cl 0.89876 0.30888 0.03571 1.00000
  Cl11 Cl 0.41012 0.30888 0.03571 1.00000
  Cl12 Cl 0.97176 0.94352 0.81262 1.00000
Get direct link