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CaPr5Rh6

Alexandria ALEX

Alex-ID: agm006114752 · Space group: Immm (#71)

Basic Information

Formula
CaPr5Rh6
Alex-ID
agm006114752
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.23
ų
Cell a
5.0272
Å
Cell b
8.6793
Å
Cell c
8.6793
Å
α angle
119.85
°
β angle
106.81
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr5Rh6
Pr
5.00 · 41.7%
Ca
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.5664
eV/atom
Corrected total energy
-76.8268
eV
Raw total energy
-76.8268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca5Rh2 PrRh2 PrRh

Computed at

2023-08-20 15:43:48.160551

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: agm006114752).

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 agm006114752
data_agm006114752
_cell_length_a     5.02720
_cell_length_b     8.67926
_cell_length_c     8.67926
_cell_angle_alpha  119.84984
_cell_angle_beta   106.81127
_cell_angle_gamma  106.81126
_cell_volume       268.23457
_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 0.50000 0.15877 0.84122 1.00000
  Pr2 Pr 1.00000 0.33026 0.66974 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.66974 0.33026 1.00000
  Pr5 Pr 0.50000 0.84123 0.15878 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25554 0.08590 0.42542 1.00000
  Rh2 Rh 0.74446 0.57458 0.91410 1.00000
  Rh3 Rh 0.76264 0.26213 0.26213 1.00000
  Rh4 Rh 0.23736 0.73787 0.73787 1.00000
  Rh5 Rh 0.25554 0.42542 0.08590 1.00000
  Rh6 Rh 0.74446 0.91410 0.57458 1.00000
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