Navigation

HEAS Data Platform · Materials Science Database

Rb2Ca7CCl18

Alexandria ALEX

Alex-ID: agm008929697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ca7CCl18
Alex-ID
agm008929697
Elements
4
Sites
28
Space group
R-3m (#166)
Crystal system
trigonal
Volume
866.69
ų
Cell a
11.8185
Å
Cell b
11.8185
Å
Cell c
11.8185
Å
α angle
49.12
°
β angle
49.12
°
γ angle
49.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ca7CCl18
Rb
2.00 · 7.1%
Ca
7.00 · 25.0%
C
1.00 · 3.6%
Cl
18.00 · 64.3%

Energy & Stability

Energy above hull
0.3593
eV/atom
Formation energy
-2.1245
eV/atom
Corrected total energy
-107.2295
eV
Raw total energy
-107.2295
eV

Electronic Structure

Indirect band gap
0.2868
eV
Direct band gap
0.3623
eV
DOS at Fermi level
1.9650
Total magnetisation
2.0159
μB

Additional Information

Prototype ID

AB2C7D18_0_spg148

Decomposition

RbCaCl3 CaCl2 C CCl4

Computed at

2024-06-03 21:32:57.201322

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: agm008929697).

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 agm008929697
data_agm008929697
_cell_length_a     11.81847
_cell_length_b     11.81847
_cell_length_c     11.81847
_cell_angle_alpha  49.11949
_cell_angle_beta   49.11949
_cell_angle_gamma  49.11949
_cell_volume       866.68559
_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 0.19999 0.19999 0.19999 1.00000
  Rb2 Rb 0.80001 0.80001 0.80001 1.00000
  Ca1 Ca 0.75727 0.23252 0.23360 1.00000
  Ca2 Ca 0.23252 0.23360 0.75727 1.00000
  Ca3 Ca 0.76748 0.76640 0.24273 1.00000
  Ca4 Ca 0.24273 0.76748 0.76640 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Ca6 Ca 0.76640 0.24273 0.76748 1.00000
  Ca7 Ca 0.23360 0.75727 0.23252 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.30772 0.69541 0.99762 1.00000
  Cl2 Cl 0.19960 0.56340 0.56347 1.00000
  Cl3 Cl 0.01270 0.01362 0.64170 1.00000
  Cl4 Cl 0.98638 0.35830 0.98730 1.00000
  Cl5 Cl 0.56347 0.19960 0.56340 1.00000
  Cl6 Cl 0.99762 0.30772 0.69541 1.00000
  Cl7 Cl 0.30459 0.00238 0.69228 1.00000
  Cl8 Cl 0.43660 0.43653 0.80040 1.00000
  Cl9 Cl 0.64170 0.01270 0.01362 1.00000
  Cl10 Cl 0.69541 0.99762 0.30772 1.00000
  Cl11 Cl 0.00238 0.69228 0.30459 1.00000
  Cl12 Cl 0.69228 0.30459 0.00238 1.00000
  Cl13 Cl 0.35830 0.98730 0.98638 1.00000
  Cl14 Cl 0.80040 0.43660 0.43653 1.00000
  Cl15 Cl 0.56340 0.56347 0.19960 1.00000
  Cl16 Cl 0.43653 0.80040 0.43660 1.00000
  Cl17 Cl 0.98730 0.98638 0.35830 1.00000
  Cl18 Cl 0.01362 0.64170 0.01270 1.00000
Get direct link