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Rb2Ce10Rh2I17

Alexandria ALEX

Alex-ID: agm009084286 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ce10Rh2I17
Alex-ID
agm009084286
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,290.66
ų
Cell a
11.7355
Å
Cell b
11.7355
Å
Cell c
9.9321
Å
α angle
86.74
°
β angle
86.74
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce10Rh2I17
Rb
2.00 · 6.5%
Ce
10.00 · 32.3%
Rh
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.1763
eV/atom
Corrected total energy
-138.7951
eV
Raw total energy
-138.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
77.9882
Total magnetisation
11.7767
μB

Additional Information

Prototype ID

A2B2C10D17_2_spg12

Decomposition

CeRh RbI CeI2 Ce

Computed at

2024-11-09 12:20:10.769490

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: agm009084286).

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 agm009084286
data_agm009084286
_cell_length_a     11.73551
_cell_length_b     11.73551
_cell_length_c     9.93209
_cell_angle_alpha  86.73553
_cell_angle_beta   86.73553
_cell_angle_gamma  108.54455
_cell_volume       1290.66388
_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 0.69228 0.30772 0.00000 1.00000
  Rb2 Rb 0.30772 0.69228 0.00000 1.00000
  Ce1 Ce 0.70568 0.01483 0.43179 1.00000
  Ce2 Ce 0.29432 0.98517 0.56821 1.00000
  Ce3 Ce 0.98517 0.29432 0.56821 1.00000
  Ce4 Ce 0.01483 0.70568 0.43179 1.00000
  Ce5 Ce 0.66943 0.66943 0.55934 1.00000
  Ce6 Ce 0.33057 0.33057 0.44066 1.00000
  Ce7 Ce 0.94014 0.94014 0.67580 1.00000
  Ce8 Ce 0.05986 0.05986 0.32420 1.00000
  Ce9 Ce 0.79273 0.79273 0.18231 1.00000
  Ce10 Ce 0.20727 0.20727 0.81769 1.00000
  Rh1 Rh 0.85935 0.85935 0.43178 1.00000
  Rh2 Rh 0.14065 0.14065 0.56822 1.00000
  I1 I 0.61007 0.94417 0.14159 1.00000
  I2 I 0.38993 0.05583 0.85841 1.00000
  I3 I 0.05583 0.38993 0.85841 1.00000
  I4 I 0.94417 0.61007 0.14159 1.00000
  I5 I 0.52911 0.19027 0.41608 1.00000
  I6 I 0.47089 0.80973 0.58392 1.00000
  I7 I 0.80973 0.47089 0.58392 1.00000
  I8 I 0.19027 0.52911 0.41608 1.00000
  I9 I 0.56036 0.56036 0.28282 1.00000
  I10 I 0.43964 0.43964 0.71718 1.00000
  I11 I 0.24511 0.90221 0.26537 1.00000
  I12 I 0.75489 0.09779 0.73463 1.00000
  I13 I 0.09779 0.75489 0.73463 1.00000
  I14 I 0.90221 0.24511 0.26537 1.00000
  I15 I 0.28238 0.28238 0.13082 1.00000
  I16 I 0.71762 0.71762 0.86918 1.00000
  I17 I 0.00000 0.00000 0.00000 1.00000
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