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NaVCl5

Alexandria ALEX

Alex-ID: agm005755269 · Space group: Imm2 (#44)

Basic Information

Formula
NaVCl5
Alex-ID
agm005755269
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
221.14
ų
Cell a
8.3379
Å
Cell b
6.6657
Å
Cell c
6.6657
Å
α angle
59.27
°
β angle
51.29
°
γ angle
51.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVCl5
Na
1.00 · 14.3%
V
1.00 · 14.3%
Cl
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.6753
eV/atom
Corrected total energy
-28.4341
eV
Raw total energy
-28.4341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
6.4506
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC5_749_spg44

Decomposition

VCl4 NaCl

Computed at

2023-07-14 14:23:18.648961

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: agm005755269).

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 agm005755269
data_agm005755269
_cell_length_a     8.33787
_cell_length_b     6.66568
_cell_length_c     6.66568
_cell_angle_alpha  59.26916
_cell_angle_beta   51.28599
_cell_angle_gamma  51.28601
_cell_volume       221.13726
_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 0.07612 0.92388 1.00000
  V1 V 0.50000 0.41018 0.58982 1.00000
  Cl1 Cl 0.75431 0.01792 0.47346 1.00000
  Cl2 Cl 0.50000 0.73722 0.26278 1.00000
  Cl3 Cl 0.24569 0.52654 0.98207 1.00000
  Cl4 Cl 0.77593 0.38136 0.61864 1.00000
  Cl5 Cl 0.22407 0.38136 0.61864 1.00000
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