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PrZr3(InRh2)4

Alexandria ALEX

Alex-ID: agm062855697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrZr3(InRh2)4
Alex-ID
agm062855697
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.61
ų
Cell a
15.9944
Å
Cell b
15.9944
Å
Cell c
15.9944
Å
α angle
16.58
°
β angle
16.58
°
γ angle
16.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZr3(InRh2)4
Pr
1.00 · 6.3%
Zr
3.00 · 18.8%
In
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.6942
eV/atom
Corrected total energy
-111.4250
eV
Raw total energy
-111.4250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

ZrIn5Rh6 Zr2InRh5 PrInRh ZrInRh2

Computed at

2024-12-04 20:20:27

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: agm062855697).

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 agm062855697
data_agm062855697
_cell_length_a     15.99441
_cell_length_b     15.99441
_cell_length_c     15.99441
_cell_angle_alpha  16.58178
_cell_angle_beta   16.58178
_cell_angle_gamma  16.58178
_cell_volume       290.61231
_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 0.50000 0.50000 1.00000
  Zr1 Zr 0.74647 0.74647 0.74647 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.25353 0.25353 0.25353 1.00000
  In1 In 0.62658 0.62658 0.62658 1.00000
  In2 In 0.37342 0.37342 0.37342 1.00000
  In3 In 0.87895 0.87895 0.87895 1.00000
  In4 In 0.12105 0.12105 0.12105 1.00000
  Rh1 Rh 0.94080 0.94080 0.94080 1.00000
  Rh2 Rh 0.68598 0.68598 0.68598 1.00000
  Rh3 Rh 0.19816 0.19816 0.19816 1.00000
  Rh4 Rh 0.43243 0.43243 0.43243 1.00000
  Rh5 Rh 0.56757 0.56757 0.56757 1.00000
  Rh6 Rh 0.31402 0.31402 0.31402 1.00000
  Rh7 Rh 0.80184 0.80184 0.80184 1.00000
  Rh8 Rh 0.05920 0.05920 0.05920 1.00000
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