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RbMo2I

Alexandria ALEX

Alex-ID: agm002879397 · Space group: I-42d (#122)

Basic Information

Formula
RbMo2I
Alex-ID
agm002879397
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
240.39
ų
Cell a
4.8576
Å
Cell b
4.8576
Å
Cell c
10.7512
Å
α angle
76.94
°
β angle
76.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMo2I
I
2.00 · 25.0%
Mo
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
2.0443
eV/atom
Formation energy
1.2948
eV/atom
Corrected total energy
-38.0018
eV
Raw total energy
-38.0018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.7279
Total magnetisation
0.1324
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Mo RbI

Computed at

2023-03-26 16:00:43.983979

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: agm002879397).

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 agm002879397
data_agm002879397
_cell_length_a     4.85761
_cell_length_b     4.85761
_cell_length_c     10.75121
_cell_angle_alpha  76.94360
_cell_angle_beta   76.94360
_cell_angle_gamma  90.00000
_cell_volume       240.39410
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.84795 0.12500 0.25000 1.00000
  Mo2 Mo 0.90205 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.15205 0.75000 1.00000
  Mo4 Mo 0.87500 0.09795 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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