Navigation

HEAS Data Platform · Materials Science Database

Rb4Nd6NiI13

Alexandria ALEX

Alex-ID: agm021190118 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb4Nd6NiI13
Alex-ID
agm021190118
Elements
4
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,061.40
ų
Cell a
9.9368
Å
Cell b
9.9368
Å
Cell c
13.3118
Å
α angle
64.94
°
β angle
64.94
°
γ angle
88.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Nd6NiI13
Rb
4.00 · 16.7%
Nd
6.00 · 25.0%
Ni
1.00 · 4.2%
I
13.00 · 54.2%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.2710
eV/atom
Corrected total energy
-88.9431
eV
Raw total energy
-88.9431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7420
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C6D13_5_spg12

Decomposition

Nd4NiI5 RbI Rb4Nd6NiI14 Nd

Computed at

2024-11-02 07:54:05.939325

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: agm021190118).

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 agm021190118
data_agm021190118
_cell_length_a     9.93685
_cell_length_b     9.93685
_cell_length_c     13.31180
_cell_angle_alpha  64.94487
_cell_angle_beta   64.94487
_cell_angle_gamma  88.10826
_cell_volume       1061.39915
_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
  Rb1 Rb 0.22058 0.77942 0.00000 1.00000
  Rb2 Rb 0.77942 0.22058 0.00000 1.00000
  Rb3 Rb 0.59014 0.59014 0.23501 1.00000
  Rb4 Rb 0.40986 0.40986 0.76499 1.00000
  Nd1 Nd 0.21464 0.21464 0.27184 1.00000
  Nd2 Nd 0.78536 0.78536 0.72816 1.00000
  Nd3 Nd 0.06421 0.78334 0.41644 1.00000
  Nd4 Nd 0.78334 0.06421 0.41644 1.00000
  Nd5 Nd 0.93579 0.21666 0.58356 1.00000
  Nd6 Nd 0.21666 0.93579 0.58356 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  I1 I 0.16544 0.50652 0.32596 1.00000
  I2 I 0.50652 0.16544 0.32596 1.00000
  I3 I 0.83456 0.49348 0.67404 1.00000
  I4 I 0.49348 0.83456 0.67404 1.00000
  I5 I 0.84425 0.84425 0.27872 1.00000
  I6 I 0.15575 0.15575 0.72128 1.00000
  I7 I 0.32515 0.67485 0.50000 1.00000
  I8 I 0.67485 0.32515 0.50000 1.00000
  I9 I 0.50000 0.50000 0.00000 1.00000
  I10 I 0.32355 0.00031 0.13940 1.00000
  I11 I 0.00031 0.32355 0.13940 1.00000
  I12 I 0.67645 0.99969 0.86060 1.00000
  I13 I 0.99969 0.67645 0.86060 1.00000
Get direct link