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Pr5Zn5Rh2

Alexandria ALEX

Alex-ID: agm005661072 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Zn5Rh2
Alex-ID
agm005661072
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.41
ų
Cell a
4.2985
Å
Cell b
8.2868
Å
Cell c
8.7393
Å
α angle
86.75
°
β angle
75.76
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Zn5Rh2
Pr
5.00 · 41.7%
Zn
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.4160
eV/atom
Corrected total energy
-50.0059
eV
Raw total energy
-50.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pr2ZnRh PrZnRh PrZn2

Computed at

2023-06-19 14:37:23.347282

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: agm005661072).

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 agm005661072
data_agm005661072
_cell_length_a     4.29850
_cell_length_b     8.28682
_cell_length_c     8.73926
_cell_angle_alpha  86.74703
_cell_angle_beta   75.76317
_cell_angle_gamma  74.96805
_cell_volume       291.40659
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.70245 0.68017 0.91492 1.00000
  Pr3 Pr 0.37640 0.93027 0.31693 1.00000
  Pr4 Pr 0.62360 0.06973 0.68307 1.00000
  Pr5 Pr 0.29755 0.31983 0.08508 1.00000
  Zn1 Zn 0.71184 0.23028 0.34603 1.00000
  Zn2 Zn 0.94338 0.29264 0.82060 1.00000
  Zn3 Zn 0.05662 0.70736 0.17940 1.00000
  Zn4 Zn 0.28816 0.76972 0.65397 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38916 0.45940 0.76228 1.00000
  Rh2 Rh 0.61084 0.54060 0.23772 1.00000
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