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SrY4Rh5

Alexandria ALEX

Alex-ID: agm006113929 · Space group: P4/mmm (#123)

Basic Information

Formula
SrY4Rh5
Alex-ID
agm006113929
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
209.81
ų
Cell a
3.4501
Å
Cell b
3.4501
Å
Cell c
17.6257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrY4Rh5
Sr
1.00 · 10.0%
Y
4.00 · 40.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.7057
eV/atom
Corrected total energy
-71.3556
eV
Raw total energy
-71.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sr3Rh YRh2 YRh

Computed at

2023-10-18 04:53:55

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: agm006113929).

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 agm006113929
data_agm006113929
_cell_length_a     3.45014
_cell_length_b     3.45014
_cell_length_c     17.62570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.80680
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.20697 1.00000
  Y2 Y 0.00000 0.00000 0.40250 1.00000
  Y3 Y 0.00000 0.00000 0.59750 1.00000
  Y4 Y 0.00000 0.00000 0.79303 1.00000
  Rh1 Rh 0.50000 0.50000 0.11929 1.00000
  Rh2 Rh 0.50000 0.50000 0.30723 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.69277 1.00000
  Rh5 Rh 0.50000 0.50000 0.88071 1.00000
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