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Rb2CaI4

Alexandria ALEX

Alex-ID: agm096796790 · Space group: Pm (#6)

Basic Information

Formula
Rb2CaI4
Alex-ID
agm096796790
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
382.76
ų
Cell a
4.9912
Å
Cell b
8.7521
Å
Cell c
9.2987
Å
α angle
70.44
°
β angle
89.84
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaI4
Rb
2.00 · 28.6%
Ca
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.4999
eV/atom
Corrected total energy
-20.6368
eV
Raw total energy
-20.6368
eV

Electronic Structure

Indirect band gap
3.4813
eV
Direct band gap
3.5510
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

RbCaI3 Rb4CaI6

Computed at

2025-04-10 15:27:51

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: agm096796790).

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 agm096796790
data_agm096796790
_cell_length_a     4.99124
_cell_length_b     8.75212
_cell_length_c     9.29866
_cell_angle_alpha  70.44152
_cell_angle_beta   89.83651
_cell_angle_gamma  89.92138
_cell_volume       382.76306
_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 0.35552 0.99956 0.99076 1.00000
  Rb2 Rb 0.35797 0.84068 0.47407 1.00000
  Ca1 Ca 0.85665 0.51395 0.99549 1.00000
  I1 I 0.86183 0.66465 0.24737 1.00000
  I2 I 0.85621 0.87148 0.75786 1.00000
  I3 I 0.85440 0.15974 0.21249 1.00000
  I4 I 0.35741 0.44995 0.82196 1.00000
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