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Pr4Sm3Rh4

Alexandria ALEX

Alex-ID: agm003379596 · Space group: Immm (#71)

Basic Information

Formula
Pr4Sm3Rh4
Alex-ID
agm003379596
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
286.98
ų
Cell a
3.7956
Å
Cell b
9.1272
Å
Cell c
9.6464
Å
α angle
118.24
°
β angle
101.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3Rh4
Pr
4.00 · 36.4%
Sm
3.00 · 27.3%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-67.7877
eV
Raw total energy
-67.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Pr5Rh3 Pr7Rh3 Sm5Rh3

Computed at

2022-02-09 06:40:06.385342

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: agm003379596).

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 agm003379596
data_agm003379596
_cell_length_a     3.79561
_cell_length_b     9.12723
_cell_length_c     9.64636
_cell_angle_alpha  118.23519
_cell_angle_beta   101.34626
_cell_angle_gamma  90.00000
_cell_volume       286.98407
_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 0.33574 0.14915 0.67147 1.00000
  Pr2 Pr 0.66426 0.47767 0.32853 1.00000
  Pr3 Pr 0.66426 0.85085 0.32853 1.00000
  Pr4 Pr 0.33574 0.52233 0.67147 1.00000
  Sm1 Sm 0.09867 0.09867 0.19734 1.00000
  Sm2 Sm 0.90133 0.90133 0.80266 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.25969 0.75969 0.51937 1.00000
  Rh2 Rh 0.74031 0.24031 0.48063 1.00000
  Rh3 Rh 0.50000 0.78008 1.00000 1.00000
  Rh4 Rh 0.50000 0.21992 0.00000 1.00000
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