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RbCaNdCl6

Alexandria ALEX

Alex-ID: agm005073718 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbCaNdCl6
Alex-ID
agm005073718
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
649.91
ų
Cell a
7.2750
Å
Cell b
7.2750
Å
Cell c
14.1796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCaNdCl6
Rb
2.00 · 11.1%
Ca
2.00 · 11.1%
Nd
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.6741
eV/atom
Corrected total energy
-78.6642
eV
Raw total energy
-78.6642
eV

Electronic Structure

Indirect band gap
5.2630
eV
Direct band gap
5.2630
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

RbNd2Cl7 CaCl2 RbCaCl3

Computed at

2022-08-06 11:34:22.918498

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: agm005073718).

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 agm005073718
data_agm005073718
_cell_length_a     7.27495
_cell_length_b     7.27495
_cell_length_c     14.17960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       649.91282
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  Nd1 Nd 0.66667 0.33333 0.25000 1.00000
  Nd2 Nd 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.62577 0.62548 0.14137 1.00000
  Cl2 Cl 0.99970 0.37423 0.14137 1.00000
  Cl3 Cl 0.37423 0.99971 0.64137 1.00000
  Cl4 Cl 0.00030 0.62577 0.85863 1.00000
  Cl5 Cl 0.37452 0.37423 0.35863 1.00000
  Cl6 Cl 0.99970 0.62548 0.35863 1.00000
  Cl7 Cl 0.62548 0.99971 0.85863 1.00000
  Cl8 Cl 0.62577 0.00029 0.35863 1.00000
  Cl9 Cl 0.00030 0.37452 0.64137 1.00000
  Cl10 Cl 0.37452 0.00029 0.14137 1.00000
  Cl11 Cl 0.62548 0.62577 0.64137 1.00000
  Cl12 Cl 0.37423 0.37452 0.85863 1.00000
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