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Nd(AgCl3)2

Alexandria ALEX

Alex-ID: agm005688928 · Space group: C2/c (#15)

Basic Information

Formula
Nd(AgCl3)2
Alex-ID
agm005688928
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
493.16
ų
Cell a
6.7896
Å
Cell b
8.8480
Å
Cell c
8.8480
Å
α angle
79.25
°
β angle
75.33
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(AgCl3)2
Nd
2.00 · 11.1%
Ag
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-1.5309
eV/atom
Corrected total energy
-63.5528
eV
Raw total energy
-63.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.8680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_793_spg15

Decomposition

AgCl2 Ag3Cl4 NdCl3

Computed at

2023-07-06 18:03:18.835490

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: agm005688928).

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 agm005688928
data_agm005688928
_cell_length_a     6.78962
_cell_length_b     8.84800
_cell_length_c     8.84800
_cell_angle_alpha  79.24644
_cell_angle_beta   75.32630
_cell_angle_gamma  75.32628
_cell_volume       493.15731
_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 0.25000 0.13775 0.86225 1.00000
  Nd2 Nd 0.75000 0.86225 0.13775 1.00000
  Ag1 Ag 0.29864 0.60546 0.71292 1.00000
  Ag2 Ag 0.20136 0.28708 0.39454 1.00000
  Ag3 Ag 0.70136 0.39454 0.28708 1.00000
  Ag4 Ag 0.79864 0.71292 0.60546 1.00000
  Cl1 Cl 0.48403 0.76421 0.49127 1.00000
  Cl2 Cl 0.01597 0.50873 0.23579 1.00000
  Cl3 Cl 0.51597 0.23579 0.50873 1.00000
  Cl4 Cl 0.98403 0.49127 0.76421 1.00000
  Cl5 Cl 0.94611 0.88028 0.36987 1.00000
  Cl6 Cl 0.55389 0.63013 0.11972 1.00000
  Cl7 Cl 0.05389 0.11972 0.63013 1.00000
  Cl8 Cl 0.44611 0.36987 0.88028 1.00000
  Cl9 Cl 0.14233 0.82782 0.93544 1.00000
  Cl10 Cl 0.35767 0.06456 0.17218 1.00000
  Cl11 Cl 0.85767 0.17218 0.06456 1.00000
  Cl12 Cl 0.64233 0.93544 0.82782 1.00000
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