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Y2RhI

Alexandria ALEX

Alex-ID: agm005751168 · Space group: Cm (#8)

Basic Information

Formula
Y2RhI
Alex-ID
agm005751168
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.35
ų
Cell a
4.1122
Å
Cell b
4.1122
Å
Cell c
8.2804
Å
α angle
82.86
°
β angle
82.86
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2RhI
Y
2.00 · 50.0%
Rh
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.9016
eV/atom
Corrected total energy
-25.4340
eV
Raw total energy
-25.4340
eV

Electronic Structure

Indirect band gap
0.2403
eV
Direct band gap
0.3772
eV
DOS at Fermi level
0.1631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1726_spg12

Decomposition

Y5Rh3 YI3

Computed at

2023-07-13 17:22:31.952618

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: agm005751168).

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 agm005751168
data_agm005751168
_cell_length_a     4.11217
_cell_length_b     4.11217
_cell_length_c     8.28041
_cell_angle_alpha  82.85940
_cell_angle_beta   82.85940
_cell_angle_gamma  60.28902
_cell_volume       120.35036
_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
  Y1 Y 0.92168 0.92168 0.08856 1.00000
  Y2 Y 0.19874 0.19874 0.43682 1.00000
  Rh1 Rh 0.56241 0.56241 0.25562 1.00000
  I1 I 0.81717 0.81717 0.71901 1.00000
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