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Nd7ZnCl12

Alexandria ALEX

Alex-ID: agm005807408 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd7ZnCl12
Alex-ID
agm005807408
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
617.66
ų
Cell a
9.2014
Å
Cell b
9.2014
Å
Cell c
9.2014
Å
α angle
108.63
°
β angle
108.63
°
γ angle
108.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7ZnCl12
Nd
7.00 · 35.0%
Zn
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-2.1961
eV/atom
Corrected total energy
-93.6529
eV
Raw total energy
-93.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1450
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Nd2Cl5 Nd2Cl3 Nd3ZnCl3

Computed at

2023-07-15 16:59:02.837179

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: agm005807408).

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 agm005807408
data_agm005807408
_cell_length_a     9.20142
_cell_length_b     9.20142
_cell_length_c     9.20142
_cell_angle_alpha  108.63096
_cell_angle_beta   108.63097
_cell_angle_gamma  108.63097
_cell_volume       617.66350
_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 0.95764 0.65767 0.87070 1.00000
  Nd2 Nd 0.34233 0.12930 0.04236 1.00000
  Nd3 Nd 0.12930 0.04236 0.34233 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.87070 0.95764 0.65767 1.00000
  Nd6 Nd 0.65767 0.87070 0.95764 1.00000
  Nd7 Nd 0.04236 0.34233 0.12930 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.91965 0.30489 0.78525 1.00000
  Cl2 Cl 0.69511 0.21475 0.08035 1.00000
  Cl3 Cl 0.48038 0.16549 0.39003 1.00000
  Cl4 Cl 0.83451 0.60997 0.51962 1.00000
  Cl5 Cl 0.21475 0.08035 0.69511 1.00000
  Cl6 Cl 0.60997 0.51962 0.83451 1.00000
  Cl7 Cl 0.39003 0.48038 0.16549 1.00000
  Cl8 Cl 0.78525 0.91965 0.30489 1.00000
  Cl9 Cl 0.16549 0.39003 0.48038 1.00000
  Cl10 Cl 0.51962 0.83451 0.60997 1.00000
  Cl11 Cl 0.30489 0.78525 0.91965 1.00000
  Cl12 Cl 0.08035 0.69511 0.21475 1.00000
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