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Pr3InRh

Alexandria ALEX

Alex-ID: agm005802723 · Space group: C2/m (#12)

Basic Information

Formula
Pr3InRh
Alex-ID
agm005802723
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.07
ų
Cell a
4.0864
Å
Cell b
8.4213
Å
Cell c
9.4746
Å
α angle
74.71
°
β angle
77.55
°
γ angle
75.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3InRh
Pr
6.00 · 60.0%
In
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.4258
eV/atom
Corrected total energy
-53.2037
eV
Raw total energy
-53.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.5960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5190_spg12

Decomposition

Pr11In9Rh4 Pr5Rh3 Pr4InRh

Computed at

2023-07-05 15:53:10.597116

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: agm005802723).

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 agm005802723
data_agm005802723
_cell_length_a     4.08638
_cell_length_b     8.42134
_cell_length_c     9.47459
_cell_angle_alpha  74.70613
_cell_angle_beta   77.54638
_cell_angle_gamma  75.95876
_cell_volume       301.07027
_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 0.83190 0.03790 0.29830 1.00000
  Pr2 Pr 0.16810 0.96210 0.70170 1.00000
  Pr3 Pr 0.58546 0.77881 0.05028 1.00000
  Pr4 Pr 0.41454 0.22119 0.94972 1.00000
  Pr5 Pr 0.86501 0.55238 0.71760 1.00000
  Pr6 Pr 0.13499 0.44762 0.28240 1.00000
  In1 In 0.42626 0.72003 0.42746 1.00000
  In2 In 0.57374 0.27997 0.57254 1.00000
  Rh1 Rh 0.23106 0.61523 0.92266 1.00000
  Rh2 Rh 0.76894 0.38477 0.07734 1.00000
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