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YSbRh2

Alexandria ALEX

Alex-ID: agm005774369 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
YSbRh2
Alex-ID
agm005774369
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
154.96
ų
Cell a
5.0781
Å
Cell b
4.5691
Å
Cell c
6.7487
Å
α angle
90.00
°
β angle
98.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSbRh2
Y
2.00 · 25.0%
Sb
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.7498
eV/atom
Corrected total energy
-56.5748
eV
Raw total energy
-56.5748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.0072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_929_spg11

Decomposition

Y6Sb7Rh16 Y4Sb6Rh7 YRh2

Computed at

2023-07-13 18:28:57.228093

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: agm005774369).

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 agm005774369
data_agm005774369
_cell_length_a     5.07812
_cell_length_b     4.56914
_cell_length_c     6.74867
_cell_angle_alpha  90.00000
_cell_angle_beta   98.26623
_cell_angle_gamma  90.00000
_cell_volume       154.96007
_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 0.81178 0.25000 0.77682 1.00000
  Y2 Y 0.18822 0.75000 0.22318 1.00000
  Sb1 Sb 0.28623 0.75000 0.72140 1.00000
  Sb2 Sb 0.71377 0.25000 0.27860 1.00000
  Rh1 Rh 0.29452 0.25000 0.50136 1.00000
  Rh2 Rh 0.70548 0.75000 0.49864 1.00000
  Rh3 Rh 0.34100 0.25000 0.94367 1.00000
  Rh4 Rh 0.65900 0.75000 0.05633 1.00000
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