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NaMoCl3

Alexandria ALEX

Alex-ID: agm005899178 · Space group: C2/m (#12)

Basic Information

Formula
NaMoCl3
Alex-ID
agm005899178
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.36
ų
Cell a
3.6903
Å
Cell b
7.2845
Å
Cell c
8.5734
Å
α angle
81.56
°
β angle
90.01
°
γ angle
104.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMoCl3
Na
2.00 · 20.0%
Mo
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3628
eV/atom
Formation energy
-1.2810
eV/atom
Corrected total energy
-44.6339
eV
Raw total energy
-44.6339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
2.9244
Total magnetisation
0.8799
μB

Additional Information

Prototype ID

ABC3_1453_spg12

Decomposition

NaMo6Cl13 NaCl

Computed at

2023-07-07 20:10:58.180361

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: agm005899178).

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 agm005899178
data_agm005899178
_cell_length_a     3.69028
_cell_length_b     7.28451
_cell_length_c     8.57341
_cell_angle_alpha  81.56379
_cell_angle_beta   90.00702
_cell_angle_gamma  104.68624
_cell_volume       220.36175
_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 0.58384 0.13508 0.27505 1.00000
  Na2 Na 0.37223 0.71088 0.14650 1.00000
  Mo1 Mo 0.76674 0.50036 0.59510 1.00000
  Mo2 Mo 0.18927 0.34555 0.82645 1.00000
  Cl1 Cl 0.91729 0.80129 0.38638 1.00000
  Cl2 Cl 0.60423 0.17575 0.72334 1.00000
  Cl3 Cl 0.35178 0.67015 0.69821 1.00000
  Cl4 Cl 0.03874 0.04463 0.03518 1.00000
  Cl5 Cl 0.74855 0.46385 0.01755 1.00000
  Cl6 Cl 0.20748 0.38208 0.40400 1.00000
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