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Rb2CaAgCl5

Alexandria ALEX

Alex-ID: agm005160904 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CaAgCl5
Alex-ID
agm005160904
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
559.26
ų
Cell a
4.2709
Å
Cell b
9.7992
Å
Cell c
13.6920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaAgCl5
Rb
4.00 · 22.2%
Ca
2.00 · 11.1%
Ag
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.1110
eV/atom
Corrected total energy
-64.1142
eV
Raw total energy
-64.1142
eV

Electronic Structure

Indirect band gap
3.1059
eV
Direct band gap
3.1059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb2AgCl3 RbCaCl3 AgCl

Computed at

2023-01-21 11:03:18.378457

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: agm005160904).

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 agm005160904
data_agm005160904
_cell_length_a     4.27088
_cell_length_b     9.79924
_cell_length_c     13.69202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.58684
_cell_volume       559.25805
_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 0.87080 0.74160 0.81154 1.00000
  Rb2 Rb 0.10621 0.21242 0.67841 1.00000
  Rb3 Rb 0.12920 0.25840 0.31154 1.00000
  Rb4 Rb 0.89379 0.78758 0.17841 1.00000
  Ca1 Ca 0.79059 0.58118 0.51780 1.00000
  Ca2 Ca 0.20941 0.41882 0.01780 1.00000
  Ag1 Ag 0.54881 0.09762 0.94773 1.00000
  Ag2 Ag 0.45119 0.90238 0.44773 1.00000
  Cl1 Cl 0.34996 0.69992 0.00082 1.00000
  Cl2 Cl 0.69575 0.39151 0.88502 1.00000
  Cl3 Cl 0.49882 0.99764 0.77999 1.00000
  Cl4 Cl 0.28338 0.56676 0.65088 1.00000
  Cl5 Cl 0.93442 0.86883 0.55179 1.00000
  Cl6 Cl 0.65004 0.30008 0.50082 1.00000
  Cl7 Cl 0.30425 0.60849 0.38502 1.00000
  Cl8 Cl 0.50118 0.00236 0.27999 1.00000
  Cl9 Cl 0.71662 0.43324 0.15088 1.00000
  Cl10 Cl 0.06558 0.13117 0.05179 1.00000
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