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KNd2Cl7

Alexandria ALEX

Alex-ID: agm003513402 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
KNd2Cl7
Alex-ID
agm003513402
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.90
ų
Cell a
5.4751
Å
Cell b
8.2637
Å
Cell c
8.2637
Å
α angle
116.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd2Cl7
K
1.00 · 10.0%
Nd
2.00 · 20.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-2.6205
eV/atom
Corrected total energy
-45.6291
eV
Raw total energy
-45.6291
eV

Electronic Structure

Indirect band gap
3.7524
eV
Direct band gap
3.8557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_123_spg65

Decomposition

KNd2Cl7

Computed at

2022-03-12 18:20:46.683171

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: agm003513402).

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 agm003513402
data_agm003513402
_cell_length_a     5.47511
_cell_length_b     8.26365
_cell_length_c     8.26366
_cell_angle_alpha  116.05186
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.89644
_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 0.00000 1.00000
  Nd1 Nd 0.50000 0.69758 0.30242 1.00000
  Nd2 Nd 0.50000 0.30242 0.69758 1.00000
  Cl1 Cl 0.00000 0.71428 0.28572 1.00000
  Cl2 Cl 0.00000 0.28572 0.71428 1.00000
  Cl3 Cl 0.50000 0.05023 0.32588 1.00000
  Cl4 Cl 0.50000 0.94977 0.67412 1.00000
  Cl5 Cl 0.50000 0.32588 0.05023 1.00000
  Cl6 Cl 0.50000 0.67412 0.94977 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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