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Pr7AgRh4

Alexandria ALEX

Alex-ID: agm003666833 · Space group: C2/m (#12)

Basic Information

Formula
Pr7AgRh4
Alex-ID
agm003666833
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.89
ų
Cell a
5.7188
Å
Cell b
8.6529
Å
Cell c
7.5627
Å
α angle
74.75
°
β angle
67.78
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7AgRh4
Pr
7.00 · 58.3%
Ag
1.00 · 8.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-69.7630
eV
Raw total energy
-69.7630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
9.2477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pr5Rh3 PrAg Pr3AgRh2

Computed at

2022-04-20 13:55:30.023874

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: agm003666833).

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 agm003666833
data_agm003666833
_cell_length_a     5.71878
_cell_length_b     8.65295
_cell_length_c     7.56266
_cell_angle_alpha  74.75481
_cell_angle_beta   67.78440
_cell_angle_gamma  70.70376
_cell_volume       322.88518
_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 0.79375 0.88254 0.52996 1.00000
  Pr2 Pr 0.20625 0.11746 0.47004 1.00000
  Pr3 Pr 0.07784 0.63221 0.21211 1.00000
  Pr4 Pr 0.92216 0.36779 0.78789 1.00000
  Pr5 Pr 0.32566 0.62180 0.72688 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.67434 0.37820 0.27312 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.56703 0.22235 0.64359 1.00000
  Rh2 Rh 0.43297 0.77765 0.35641 1.00000
  Rh3 Rh 0.70621 0.66163 0.92596 1.00000
  Rh4 Rh 0.29379 0.33837 0.07404 1.00000
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