Navigation

HEAS Data Platform · Materials Science Database

RbMnAgI5

Alexandria ALEX

Alex-ID: agm005067720 · Space group: C2/c (#15)

Basic Information

Formula
RbMnAgI5
Alex-ID
agm005067720
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
692.14
ų
Cell a
8.5857
Å
Cell b
8.5857
Å
Cell c
10.1578
Å
α angle
102.07
°
β angle
102.07
°
γ angle
101.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnAgI5
Rb
2.00 · 12.5%
Mn
2.00 · 12.5%
Ag
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-50.6298
eV
Raw total energy
-50.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
8.3738
Total magnetisation
8.8314
μB

Additional Information

Prototype ID

ABCD5_236_spg15

Decomposition

Mn(AgI2)2 Rb2MnI4 I

Computed at

2022-07-12 22:48:29.072288

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: agm005067720).

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 agm005067720
data_agm005067720
_cell_length_a     8.58567
_cell_length_b     8.58567
_cell_length_c     10.15779
_cell_angle_alpha  102.07305
_cell_angle_beta   102.07305
_cell_angle_gamma  101.60214
_cell_volume       692.13989
_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 0.36588 0.63412 0.25000 1.00000
  Rb2 Rb 0.63412 0.36588 0.75000 1.00000
  Mn1 Mn 0.69870 0.30130 0.25000 1.00000
  Mn2 Mn 0.30130 0.69870 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  I1 I 0.08630 0.91370 0.25000 1.00000
  I2 I 0.91370 0.08630 0.75000 1.00000
  I3 I 0.93630 0.31316 0.11455 1.00000
  I4 I 0.06370 0.68684 0.88545 1.00000
  I5 I 0.68684 0.06370 0.38545 1.00000
  I6 I 0.31316 0.93630 0.61455 1.00000
  I7 I 0.76383 0.58234 0.44228 1.00000
  I8 I 0.23617 0.41766 0.55772 1.00000
  I9 I 0.41766 0.23617 0.05772 1.00000
  I10 I 0.58234 0.76383 0.94228 1.00000
Get direct link