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Na3MoCl8

Alexandria ALEX

Alex-ID: agm005997382 · Space group: C222 (#21)

Basic Information

Formula
Na3MoCl8
Alex-ID
agm005997382
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
379.34
ų
Cell a
7.0481
Å
Cell b
7.0481
Å
Cell c
8.1447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MoCl8
Na
3.00 · 25.0%
Mo
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.6250
eV/atom
Corrected total energy
-44.3191
eV
Raw total energy
-44.3191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.3841
Total magnetisation
0.9600
μB

Additional Information

Prototype ID

AB3C8_365_spg21

Decomposition

MoCl5 NaCl

Computed at

2023-09-08 11:45:19.365922

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: agm005997382).

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 agm005997382
data_agm005997382
_cell_length_a     7.04811
_cell_length_b     7.04811
_cell_length_c     8.14474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.34952
_cell_volume       379.34494
_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 0.00000 0.50000 0.20672 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.79328 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.70286 0.29714 0.50000 1.00000
  Cl2 Cl 0.72743 0.27257 0.00000 1.00000
  Cl3 Cl 0.70537 0.71293 0.70362 1.00000
  Cl4 Cl 0.71293 0.70537 0.29638 1.00000
  Cl5 Cl 0.28707 0.29463 0.29638 1.00000
  Cl6 Cl 0.29463 0.28707 0.70362 1.00000
  Cl7 Cl 0.27257 0.72743 0.00000 1.00000
  Cl8 Cl 0.29714 0.70286 0.50000 1.00000
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