Navigation

HEAS Data Platform · Materials Science Database

Cs2NdInI6

Alexandria ALEX

Alex-ID: agm004933293 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2NdInI6
Alex-ID
agm004933293
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,039.30
ų
Cell a
8.7779
Å
Cell b
9.3032
Å
Cell c
12.7271
Å
α angle
90.00
°
β angle
89.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NdInI6
Cs
4.00 · 20.0%
Nd
2.00 · 10.0%
In
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3022
eV/atom
Corrected total energy
-63.1555
eV
Raw total energy
-63.1555
eV

Electronic Structure

Indirect band gap
2.5372
eV
Direct band gap
2.5838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Cs2NdInI6

Computed at

2022-07-23 19:48:04.617055

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: agm004933293).

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 agm004933293
data_agm004933293
_cell_length_a     8.77794
_cell_length_b     9.30317
_cell_length_c     12.72707
_cell_angle_alpha  90.00000
_cell_angle_beta   89.60421
_cell_angle_gamma  90.00000
_cell_volume       1039.30251
_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 0.02673 0.92337 0.24973 1.00000
  Cs2 Cs 0.52673 0.57663 0.74973 1.00000
  Cs3 Cs 0.97327 0.07663 0.75027 1.00000
  Cs4 Cs 0.47327 0.42337 0.25027 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  I1 I 0.29148 0.68555 0.04482 1.00000
  I2 I 0.79148 0.81445 0.54482 1.00000
  I3 I 0.70852 0.31445 0.95518 1.00000
  I4 I 0.20852 0.18555 0.45518 1.00000
  I5 I 0.31799 0.71570 0.45445 1.00000
  I6 I 0.81799 0.78430 0.95445 1.00000
  I7 I 0.68201 0.28430 0.54555 1.00000
  I8 I 0.18201 0.21570 0.04555 1.00000
  I9 I 0.90870 0.51863 0.23776 1.00000
  I10 I 0.40870 0.98137 0.73776 1.00000
  I11 I 0.09130 0.48137 0.76224 1.00000
  I12 I 0.59130 0.01863 0.26224 1.00000
Get direct link