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Sr5(PrRh)2

Alexandria ALEX

Alex-ID: agm009490844 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(PrRh)2
Alex-ID
agm009490844
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.13
ų
Cell a
11.8122
Å
Cell b
11.8122
Å
Cell c
7.7868
Å
α angle
72.62
°
β angle
72.62
°
γ angle
20.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(PrRh)2
Sr
5.00 · 55.6%
Pr
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-34.1641
eV
Raw total energy
-34.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.4115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_510_spg12

Decomposition

Sr8Rh Pr3Rh2 Sr6Rh

Computed at

2024-03-18 11:33:09.559689

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: agm009490844).

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 agm009490844
data_agm009490844
_cell_length_a     11.81218
_cell_length_b     11.81218
_cell_length_c     7.78681
_cell_angle_alpha  72.61911
_cell_angle_beta   72.61911
_cell_angle_gamma  20.35764
_cell_volume       360.13381
_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 0.63554 0.63554 0.69701 1.00000
  Sr2 Sr 0.36446 0.36446 0.30299 1.00000
  Sr3 Sr 0.80670 0.80670 0.77359 1.00000
  Sr4 Sr 0.19330 0.19330 0.22641 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.55102 0.55102 0.30889 1.00000
  Pr2 Pr 0.44898 0.44898 0.69111 1.00000
  Rh1 Rh 0.94148 0.94148 0.44633 1.00000
  Rh2 Rh 0.05852 0.05852 0.55367 1.00000
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