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CsNdAgI6

Alexandria ALEX

Alex-ID: agm005099166 · Space group: P1 (#1)

Basic Information

Formula
CsNdAgI6
Alex-ID
agm005099166
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
458.47
ų
Cell a
7.7922
Å
Cell b
7.6251
Å
Cell c
8.3840
Å
α angle
82.04
°
β angle
93.71
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNdAgI6
Cs
1.00 · 11.1%
Nd
1.00 · 11.1%
Ag
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.9848
eV/atom
Corrected total energy
-26.6437
eV
Raw total energy
-26.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

Cs2NdI5 CsI3 NdI3 AgI

Computed at

2022-12-21 15:04:15.081971

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: agm005099166).

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 agm005099166
data_agm005099166
_cell_length_a     7.79216
_cell_length_b     7.62507
_cell_length_c     8.38401
_cell_angle_alpha  82.04452
_cell_angle_beta   93.70809
_cell_angle_gamma  69.44177
_cell_volume       458.47029
_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 0.03523 0.06869 0.01667 1.00000
  Nd1 Nd 0.68402 0.66874 0.52346 1.00000
  Ag1 Ag 0.37647 0.28058 0.45592 1.00000
  I1 I 0.98815 0.42247 0.33118 1.00000
  I2 I 0.34442 0.96190 0.65148 1.00000
  I3 I 0.57289 0.36038 0.72811 1.00000
  I4 I 0.97088 0.63859 0.79595 1.00000
  I5 I 0.42591 0.58240 0.25271 1.00000
  I6 I 0.60179 0.01630 0.24443 1.00000
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