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Na2CrCl4

Alexandria ALEX

Alex-ID: agm005240044 · Space group: P2_1/c (#14)

Basic Information

Formula
Na2CrCl4
Alex-ID
agm005240044
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
327.03
ų
Cell a
11.5666
Å
Cell b
4.0383
Å
Cell c
7.0135
Å
α angle
86.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrCl4
Na
4.00 · 28.6%
Cr
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.7631
eV/atom
Corrected total energy
-59.2368
eV
Raw total energy
-59.2368
eV

Electronic Structure

Indirect band gap
0.7539
eV
Direct band gap
0.7917
eV
DOS at Fermi level
-0.2235
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

Na3CrCl6 Cr

Computed at

2023-05-06 17:47:03.332139

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: agm005240044).

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 agm005240044
data_agm005240044
_cell_length_a     11.56657
_cell_length_b     4.03829
_cell_length_c     7.01352
_cell_angle_alpha  86.61961
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.02594
_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 0.31795 0.47847 0.90314 1.00000
  Na2 Na 0.81795 0.52153 0.59686 1.00000
  Na3 Na 0.18205 0.47847 0.40314 1.00000
  Na4 Na 0.68205 0.52153 0.09686 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.04743 0.42803 0.75913 1.00000
  Cl2 Cl 0.54743 0.57197 0.74087 1.00000
  Cl3 Cl 0.19462 0.98617 0.11346 1.00000
  Cl4 Cl 0.69462 0.01383 0.38654 1.00000
  Cl5 Cl 0.80538 0.01383 0.88654 1.00000
  Cl6 Cl 0.30538 0.98617 0.61346 1.00000
  Cl7 Cl 0.95257 0.57197 0.24087 1.00000
  Cl8 Cl 0.45257 0.42803 0.25913 1.00000
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