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Y7(InRh)2

Alexandria ALEX

Alex-ID: agm003322845 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Y7(InRh)2
Alex-ID
agm003322845
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
317.90
ų
Cell a
6.8468
Å
Cell b
7.1021
Å
Cell c
6.8468
Å
α angle
90.00
°
β angle
107.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7(InRh)2
Y
7.00 · 63.6%
In
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.4112
eV/atom
Corrected total energy
-70.0069
eV
Raw total energy
-70.0069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Y21(In2Rh5)2 Y11In9Rh4 Y4InRh

Computed at

2022-01-26 20:06:26.160111

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: agm003322845).

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 agm003322845
data_agm003322845
_cell_length_a     6.84681
_cell_length_b     7.10206
_cell_length_c     6.84681
_cell_angle_alpha  89.99925
_cell_angle_beta   107.28513
_cell_angle_gamma  90.00075
_cell_volume       317.89958
_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 0.00002 0.25051 0.49998 1.00000
  Y2 Y 0.49998 0.74949 0.00002 1.00000
  Y3 Y 0.99998 0.74949 0.50002 1.00000
  Y4 Y 0.50002 0.25051 0.99998 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.49998 0.75653 0.50002 1.00000
  Y7 Y 0.50002 0.24347 0.49998 1.00000
  In1 In 0.82361 0.50000 0.82361 1.00000
  In2 In 0.17639 0.50000 0.17639 1.00000
  Rh1 Rh 0.71132 0.00000 0.28868 1.00000
  Rh2 Rh 0.28868 1.00000 0.71132 1.00000
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