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Rb2Nd2Cl7

Alexandria ALEX

Alex-ID: agm005570037 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb2Nd2Cl7
Alex-ID
agm005570037
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.30
ų
Cell a
7.5946
Å
Cell b
6.9593
Å
Cell c
6.9593
Å
α angle
83.30
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nd2Cl7
Rb
2.00 · 18.2%
Nd
2.00 · 18.2%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-2.4182
eV/atom
Corrected total energy
-46.8573
eV
Raw total energy
-46.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0814
eV
DOS at Fermi level
3.1771
Total magnetisation
1.0218
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

RbNd2Cl7 Rb2NdCl5 Nd

Computed at

2023-06-04 03:21:12.759635

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: agm005570037).

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 agm005570037
data_agm005570037
_cell_length_a     7.59456
_cell_length_b     6.95925
_cell_length_c     6.95925
_cell_angle_alpha  83.29809
_cell_angle_beta   89.95965
_cell_angle_gamma  89.95964
_cell_volume       365.29982
_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 0.50000 0.76452 0.23548 1.00000
  Rb2 Rb 0.50000 0.23548 0.76452 1.00000
  Nd1 Nd 0.99991 0.72061 0.72061 1.00000
  Nd2 Nd 0.00009 0.27939 0.27939 1.00000
  Cl1 Cl 0.22705 0.99986 0.49992 1.00000
  Cl2 Cl 0.77295 0.50008 0.00014 1.00000
  Cl3 Cl 0.77295 0.00014 0.50008 1.00000
  Cl4 Cl 0.22705 0.49992 0.99986 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.77941 0.50011 0.50011 1.00000
  Cl7 Cl 0.22059 0.49989 0.49989 1.00000
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