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Rb2CaCuI5

Alexandria ALEX

Alex-ID: agm005158175 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CaCuI5
Alex-ID
agm005158175
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
762.38
ų
Cell a
4.6261
Å
Cell b
11.0270
Å
Cell c
15.2851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaCuI5
Rb
4.00 · 22.2%
Ca
2.00 · 11.1%
Cu
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.2285
eV/atom
Corrected total energy
-53.8087
eV
Raw total energy
-53.8087
eV

Electronic Structure

Indirect band gap
2.3034
eV
Direct band gap
2.3034
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

RbCaI3 Rb4CaI6 Cu Cu3I4

Computed at

2023-01-21 09:00:41.263903

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: agm005158175).

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 agm005158175
data_agm005158175
_cell_length_a     4.62614
_cell_length_b     11.02703
_cell_length_c     15.28506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.10851
_cell_volume       762.38266
_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 0.88081 0.76161 0.83192 1.00000
  Rb2 Rb 0.11961 0.23922 0.69200 1.00000
  Rb3 Rb 0.11919 0.23839 0.33192 1.00000
  Rb4 Rb 0.88039 0.76078 0.19200 1.00000
  Ca1 Ca 0.80353 0.60706 0.52260 1.00000
  Ca2 Ca 0.19647 0.39294 0.02260 1.00000
  Cu1 Cu 0.56937 0.13874 0.92661 1.00000
  Cu2 Cu 0.43063 0.86126 0.42661 1.00000
  I1 I 0.34094 0.68189 0.01222 1.00000
  I2 I 0.69228 0.38455 0.87819 1.00000
  I3 I 0.50589 0.01177 0.78135 1.00000
  I4 I 0.29972 0.59945 0.66471 1.00000
  I5 I 0.94784 0.89569 0.51439 1.00000
  I6 I 0.65906 0.31811 0.51222 1.00000
  I7 I 0.30772 0.61545 0.37819 1.00000
  I8 I 0.49411 0.98823 0.28135 1.00000
  I9 I 0.70028 0.40055 0.16471 1.00000
  I10 I 0.05216 0.10431 0.01439 1.00000
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