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Pr2Sm5Rh2

Alexandria ALEX

Alex-ID: agm010056709 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm5Rh2
Alex-ID
agm010056709
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.99
ų
Cell a
6.5032
Å
Cell b
6.5032
Å
Cell c
11.6615
Å
α angle
75.13
°
β angle
75.13
°
γ angle
34.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm5Rh2
Pr
2.00 · 22.2%
Sm
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.3613
eV/atom
Corrected total energy
-51.1399
eV
Raw total energy
-51.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1984
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

Sm5Rh2 Pr

Computed at

2024-03-31 20:37:13

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: agm010056709).

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 agm010056709
data_agm010056709
_cell_length_a     6.50319
_cell_length_b     6.50319
_cell_length_c     11.66146
_cell_angle_alpha  75.13283
_cell_angle_beta   75.13283
_cell_angle_gamma  34.34119
_cell_volume       267.99348
_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
  Pr1 Pr 0.50840 0.50840 0.23144 1.00000
  Pr2 Pr 0.49160 0.49160 0.76856 1.00000
  Sm1 Sm 0.15104 0.15104 0.95009 1.00000
  Sm2 Sm 0.84896 0.84896 0.04991 1.00000
  Sm3 Sm 0.25547 0.25547 0.63584 1.00000
  Sm4 Sm 0.74453 0.74453 0.36416 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.19849 0.19849 0.19139 1.00000
  Rh2 Rh 0.80151 0.80151 0.80861 1.00000
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