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Cs4Nd6NiBr14

Alexandria ALEX

Alex-ID: agm021529079 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Cs4Nd6NiBr14
Alex-ID
agm021529079
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,086.54
ų
Cell a
9.6620
Å
Cell b
9.6620
Å
Cell c
22.3508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Nd6NiBr14
Cs
8.00 · 16.0%
Nd
12.00 · 24.0%
Ni
2.00 · 4.0%
Br
28.00 · 56.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.6581
eV/atom
Corrected total energy
-205.4339
eV
Raw total energy
-205.4339
eV

Electronic Structure

Indirect band gap
0.4620
eV
Direct band gap
0.5376
eV
DOS at Fermi level
0.5268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6D14_2_spg128

Decomposition

Nd3Ni Cs2Nd10Ni2Br17 Cs3NdBr6 Nd

Computed at

2024-10-30 10:53:32.283260

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: agm021529079).

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 agm021529079
data_agm021529079
_cell_length_a     9.66200
_cell_length_b     9.66200
_cell_length_c     22.35079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2086.54102
_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 0.16207 0.66207 0.25000 1.00000
  Cs2 Cs 0.83793 0.33793 0.75000 1.00000
  Cs3 Cs 0.83793 0.33793 0.25000 1.00000
  Cs4 Cs 0.33793 0.16207 0.75000 1.00000
  Cs5 Cs 0.66207 0.83793 0.75000 1.00000
  Cs6 Cs 0.66207 0.83793 0.25000 1.00000
  Cs7 Cs 0.33793 0.16207 0.25000 1.00000
  Cs8 Cs 0.16207 0.66207 0.75000 1.00000
  Nd1 Nd 0.00000 0.00000 0.12170 1.00000
  Nd2 Nd 0.89922 0.73048 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.62170 1.00000
  Nd4 Nd 0.60078 0.23048 0.50000 1.00000
  Nd5 Nd 0.39922 0.76952 0.50000 1.00000
  Nd6 Nd 0.23048 0.39922 0.50000 1.00000
  Nd7 Nd 0.73048 0.10078 0.00000 1.00000
  Nd8 Nd 0.76952 0.60078 0.50000 1.00000
  Nd9 Nd 0.10078 0.26952 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.87830 1.00000
  Nd11 Nd 0.26952 0.89922 0.00000 1.00000
  Nd12 Nd 0.50000 0.50000 0.37830 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.25996 1.00000
  Br2 Br 0.20572 0.39428 0.36500 1.00000
  Br3 Br 0.10572 0.29428 0.13500 1.00000
  Br4 Br 0.89428 0.70572 0.13500 1.00000
  Br5 Br 0.79428 0.60572 0.63500 1.00000
  Br6 Br 0.31822 0.09884 0.50000 1.00000
  Br7 Br 0.70572 0.10572 0.86500 1.00000
  Br8 Br 0.89428 0.70572 0.86500 1.00000
  Br9 Br 0.50000 0.50000 0.24004 1.00000
  Br10 Br 0.60572 0.20572 0.36500 1.00000
  Br11 Br 0.59884 0.81822 0.00000 1.00000
  Br12 Br 0.40116 0.18178 0.00000 1.00000
  Br13 Br 0.39428 0.79428 0.36500 1.00000
  Br14 Br 0.20572 0.39428 0.63500 1.00000
  Br15 Br 0.29428 0.89428 0.86500 1.00000
  Br16 Br 0.81822 0.40116 0.00000 1.00000
  Br17 Br 0.09884 0.68178 0.50000 1.00000
  Br18 Br 0.18178 0.59884 0.00000 1.00000
  Br19 Br 0.68178 0.90116 0.50000 1.00000
  Br20 Br 0.70572 0.10572 0.13500 1.00000
  Br21 Br 0.50000 0.50000 0.75996 1.00000
  Br22 Br 0.39428 0.79428 0.63500 1.00000
  Br23 Br 0.79428 0.60572 0.36500 1.00000
  Br24 Br 0.60572 0.20572 0.63500 1.00000
  Br25 Br 0.90116 0.31822 0.50000 1.00000
  Br26 Br 0.29428 0.89428 0.13500 1.00000
  Br27 Br 0.10572 0.29428 0.86500 1.00000
  Br28 Br 0.00000 0.00000 0.74004 1.00000
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