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Y2InP3Rh7

Alexandria ALEX

Alex-ID: agm020129862 · Space group: I-4m2 (#119)

Basic Information

Formula
Y2InP3Rh7
Alex-ID
agm020129862
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
213.90
ų
Cell a
13.4766
Å
Cell b
13.4766
Å
Cell c
13.4766
Å
α angle
162.80
°
β angle
162.80
°
γ angle
24.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2InP3Rh7
Y
2.00 · 15.4%
In
1.00 · 7.7%
P
3.00 · 23.1%
Rh
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.9147
eV/atom
Corrected total energy
-95.2766
eV
Raw total energy
-95.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_53_spg22

Decomposition

Y10P19Rh28 Y6P13Rh20 Y2PRh6 InRh

Computed at

2024-11-13 11:28:34.632326

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: agm020129862).

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 agm020129862
data_agm020129862
_cell_length_a     13.47657
_cell_length_b     13.47657
_cell_length_c     13.47657
_cell_angle_alpha  162.80280
_cell_angle_beta   162.80280
_cell_angle_gamma  24.41359
_cell_volume       213.90135
_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 0.33781 0.33781 0.00000 1.00000
  Y2 Y 0.66219 0.66219 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  P1 P 0.12362 0.12362 0.00000 1.00000
  P2 P 0.87638 0.87638 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.07605 0.57605 0.50000 1.00000
  Rh2 Rh 0.57591 0.07591 0.50000 1.00000
  Rh3 Rh 0.92409 0.42409 0.50000 1.00000
  Rh4 Rh 0.42395 0.92395 0.50000 1.00000
  Rh5 Rh 0.21254 0.21254 0.00000 1.00000
  Rh6 Rh 0.78746 0.78746 0.00000 1.00000
  Rh7 Rh 0.00000 0.00000 0.00000 1.00000
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