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KLiNd2Cl8

Alexandria ALEX

Alex-ID: agm004914701 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KLiNd2Cl8
Alex-ID
agm004914701
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
384.71
ų
Cell a
6.7299
Å
Cell b
6.6960
Å
Cell c
8.5875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
83.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiNd2Cl8
K
1.00 · 8.3%
Li
1.00 · 8.3%
Nd
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-2.5083
eV/atom
Corrected total energy
-52.6913
eV
Raw total energy
-52.6913
eV

Electronic Structure

Indirect band gap
4.0139
eV
Direct band gap
4.0139
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

KNd2Cl7 LiCl

Computed at

2023-01-01 22:26:36.238863

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: agm004914701).

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 agm004914701
data_agm004914701
_cell_length_a     6.72991
_cell_length_b     6.69604
_cell_length_c     8.58751
_cell_angle_alpha  89.99830
_cell_angle_beta   89.99950
_cell_angle_gamma  83.78774
_cell_volume       384.71340
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50001 0.49998 0.75766 1.00000
  Nd2 Nd 0.49999 0.50002 0.24234 1.00000
  Cl1 Cl 0.19529 0.79491 0.21372 1.00000
  Cl2 Cl 0.68050 0.69059 0.00001 1.00000
  Cl3 Cl 0.80473 0.20506 0.21372 1.00000
  Cl4 Cl 0.80471 0.20509 0.78628 1.00000
  Cl5 Cl 0.31950 0.30941 0.99999 1.00000
  Cl6 Cl 0.19527 0.79494 0.78628 1.00000
  Cl7 Cl 0.66878 0.68080 0.50000 1.00000
  Cl8 Cl 0.33122 0.31920 0.50000 1.00000
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