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Rb4NdCl8

Alexandria ALEX

Alex-ID: agm097828440 · Space group: P1 (#1)

Basic Information

Formula
Rb4NdCl8
Alex-ID
agm097828440
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
511.05
ų
Cell a
5.3628
Å
Cell b
11.8685
Å
Cell c
10.0659
Å
α angle
56.06
°
β angle
76.29
°
γ angle
89.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4NdCl8
Rb
4.00 · 30.8%
Nd
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-2.2423
eV/atom
Corrected total energy
-47.8232
eV
Raw total energy
-47.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1154_spg1

Decomposition

RbCl3 Rb2NdCl5 RbCl

Computed at

2025-06-12 22:43:05

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: agm097828440).

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 agm097828440
data_agm097828440
_cell_length_a     5.36284
_cell_length_b     11.86846
_cell_length_c     10.06586
_cell_angle_alpha  56.06296
_cell_angle_beta   76.28744
_cell_angle_gamma  89.04028
_cell_volume       511.05198
_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 0.92471 0.20259 0.04549 1.00000
  Rb2 Rb 0.92479 0.60138 0.97979 1.00000
  Rb3 Rb 0.67626 0.46052 0.48505 1.00000
  Rb4 Rb 0.23617 0.09231 0.49914 1.00000
  Nd1 Nd 0.39351 0.89066 0.03641 1.00000
  Cl1 Cl 0.35274 0.00227 0.21557 1.00000
  Cl2 Cl 0.30648 0.60799 0.21606 1.00000
  Cl3 Cl 0.28978 0.50234 0.76109 1.00000
  Cl4 Cl 0.31100 0.14187 0.78650 1.00000
  Cl5 Cl 0.85654 0.83400 0.12768 1.00000
  Cl6 Cl 0.81007 0.28390 0.31255 1.00000
  Cl7 Cl 0.78726 0.49949 0.76201 1.00000
  Cl8 Cl 0.63068 0.88067 0.77265 1.00000
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