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NdCl5

Alexandria ALEX

Alex-ID: agm010199548 · Space group: C2/c (#15)

Basic Information

Formula
NdCl5
Alex-ID
agm010199548
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
385.32
ų
Cell a
8.1300
Å
Cell b
8.1300
Å
Cell c
11.2326
Å
α angle
68.94
°
β angle
68.94
°
γ angle
34.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCl5
Nd
2.00 · 16.7%
Cl
10.00 · 83.3%

Energy & Stability

Energy above hull
0.2599
eV/atom
Formation energy
-1.7143
eV/atom
Corrected total energy
-42.6548
eV
Raw total energy
-42.6548
eV

Electronic Structure

Indirect band gap
0.4719
eV
Direct band gap
0.5100
eV
DOS at Fermi level
-0.5107
Total magnetisation
4.0004
μB

Additional Information

Prototype ID

AB5_24_spg9

Decomposition

NdCl5

Computed at

2024-07-18 03:48:43.290966

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: agm010199548).

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 agm010199548
data_agm010199548
_cell_length_a     8.13004
_cell_length_b     8.13004
_cell_length_c     11.23259
_cell_angle_alpha  68.94462
_cell_angle_beta   68.94462
_cell_angle_gamma  34.05708
_cell_volume       385.31704
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.39603 0.40755 0.46740 1.00000
  Cl2 Cl 0.31839 0.05601 0.35328 1.00000
  Cl3 Cl 0.94399 0.68161 0.14672 1.00000
  Cl4 Cl 0.02107 0.97893 0.25000 1.00000
  Cl5 Cl 0.40755 0.39603 0.96740 1.00000
  Cl6 Cl 0.59245 0.60397 0.03260 1.00000
  Cl7 Cl 0.97893 0.02107 0.75000 1.00000
  Cl8 Cl 0.05601 0.31839 0.85328 1.00000
  Cl9 Cl 0.68161 0.94399 0.64672 1.00000
  Cl10 Cl 0.60397 0.59245 0.53260 1.00000
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