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CsNdZnI6

Alexandria ALEX

Alex-ID: agm005099618 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsNdZnI6
Alex-ID
agm005099618
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
461.77
ų
Cell a
7.8319
Å
Cell b
7.8319
Å
Cell c
8.6950
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNdZnI6
Cs
1.00 · 11.1%
Nd
1.00 · 11.1%
Zn
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-1.1117
eV/atom
Corrected total energy
-26.2127
eV
Raw total energy
-26.2127
eV

Electronic Structure

Indirect band gap
2.2068
eV
Direct band gap
2.2153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2ZnI4 NdI3 ZnI2

Computed at

2022-12-18 22:56:30.433748

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: agm005099618).

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 agm005099618
data_agm005099618
_cell_length_a     7.83192
_cell_length_b     7.83189
_cell_length_c     8.69504
_cell_angle_alpha  90.01300
_cell_angle_beta   89.98712
_cell_angle_gamma  59.97564
_cell_volume       461.77445
_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
  Cs1 Cs 0.99994 0.99996 0.99999 1.00000
  Nd1 Nd 0.66657 0.66661 0.49999 1.00000
  Zn1 Zn 0.33332 0.33337 0.49999 1.00000
  I1 I 0.02261 0.36014 0.30121 1.00000
  I2 I 0.36012 0.02264 0.69877 1.00000
  I3 I 0.61726 0.36017 0.69869 1.00000
  I4 I 0.02249 0.61736 0.69854 1.00000
  I5 I 0.36014 0.61729 0.30128 1.00000
  I6 I 0.61733 0.02252 0.30145 1.00000
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