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Pr2ZnRh3

Alexandria ALEX

Alex-ID: agm034117339 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2ZnRh3
Alex-ID
agm034117339
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.53
ų
Cell a
5.2514
Å
Cell b
5.2514
Å
Cell c
5.2514
Å
α angle
65.45
°
β angle
65.45
°
γ angle
65.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnRh3
Pr
2.00 · 33.3%
Zn
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6393
eV/atom
Corrected total energy
-36.7364
eV
Raw total energy
-36.7364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pr2ZnRh3

Computed at

2024-10-16 10:02:17.822002

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: agm034117339).

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 agm034117339
data_agm034117339
_cell_length_a     5.25143
_cell_length_b     5.25143
_cell_length_c     5.25143
_cell_angle_alpha  65.44582
_cell_angle_beta   65.44582
_cell_angle_gamma  65.44582
_cell_volume       114.53426
_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 0.62955 0.62955 0.62955 1.00000
  Pr2 Pr 0.37045 0.37045 0.37045 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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