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CsNdCoCl6

Alexandria ALEX

Alex-ID: agm005100359 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsNdCoCl6
Alex-ID
agm005100359
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
316.96
ų
Cell a
6.8643
Å
Cell b
6.8645
Å
Cell c
7.7774
Å
α angle
89.91
°
β angle
90.09
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNdCoCl6
Cs
1.00 · 11.1%
Nd
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-2.0299
eV/atom
Corrected total energy
-38.5448
eV
Raw total energy
-38.5448
eV

Electronic Structure

Indirect band gap
0.4775
eV
Direct band gap
0.5018
eV
DOS at Fermi level
0.7066
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3(CoCl4)2 CsNd2Cl7 Co CoCl2

Computed at

2022-08-12 10:08:24.197694

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: agm005100359).

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 agm005100359
data_agm005100359
_cell_length_a     6.86434
_cell_length_b     6.86454
_cell_length_c     7.77737
_cell_angle_alpha  89.91030
_cell_angle_beta   90.09271
_cell_angle_gamma  59.87185
_cell_volume       316.96319
_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
  Cs1 Cs 0.00017 0.00020 0.99999 1.00000
  Nd1 Nd 0.33381 0.33383 0.49999 1.00000
  Co1 Co 0.66711 0.66714 0.49999 1.00000
  Cl1 Cl 0.96970 0.39034 0.31048 1.00000
  Cl2 Cl 0.39030 0.96974 0.68950 1.00000
  Cl3 Cl 0.63270 0.39737 0.69348 1.00000
  Cl4 Cl 0.96896 0.63971 0.68955 1.00000
  Cl5 Cl 0.39733 0.63273 0.30651 1.00000
  Cl6 Cl 0.63967 0.96899 0.31043 1.00000
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