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Na2CrCl4

Alexandria ALEX

Alex-ID: agm005877962 · Space group: Cmmm (#65)

Basic Information

Formula
Na2CrCl4
Alex-ID
agm005877962
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.14
ų
Cell a
3.9158
Å
Cell b
6.8376
Å
Cell c
6.8376
Å
α angle
106.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrCl4
Na
2.00 · 28.6%
Cr
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-1.7552
eV/atom
Corrected total energy
-29.5630
eV
Raw total energy
-29.5630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.2164
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4_30_spg65

Decomposition

Na3CrCl6 Cr

Computed at

2023-10-13 20:09:39

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: agm005877962).

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 agm005877962
data_agm005877962
_cell_length_a     3.91578
_cell_length_b     6.83764
_cell_length_c     6.83764
_cell_angle_alpha  106.92634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.14488
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.77858 0.22142 1.00000
  Cl2 Cl 0.50000 0.78969 0.78969 1.00000
  Cl3 Cl 0.50000 0.21031 0.21031 1.00000
  Cl4 Cl 0.00000 0.22142 0.77858 1.00000
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