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Pr2InRh3

Alexandria ALEX

Alex-ID: agm015657256 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2InRh3
Alex-ID
agm015657256
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
124.30
ų
Cell a
7.6109
Å
Cell b
7.6109
Å
Cell c
3.6414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2InRh3
Pr
2.00 · 33.3%
In
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.5449
eV/atom
Corrected total energy
-37.6614
eV
Raw total energy
-37.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
2.2281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

PrInRh PrRh2

Computed at

2025-04-14 06:18:11

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: agm015657256).

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 agm015657256
data_agm015657256
_cell_length_a     7.61090
_cell_length_b     7.61090
_cell_length_c     3.64136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.89413
_cell_volume       124.29599
_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 0.34009 0.65991 0.50000 1.00000
  Pr2 Pr 0.65991 0.34009 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.84407 0.15593 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.15593 0.84407 0.00000 1.00000
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