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Pr(In2Rh)2

Alexandria ALEX

Alex-ID: agm005961940 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr(In2Rh)2
Alex-ID
agm005961940
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
610.48
ų
Cell a
4.5807
Å
Cell b
7.1782
Å
Cell c
18.5663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(In2Rh)2
Pr
4.00 · 14.3%
In
16.00 · 57.1%
Rh
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.4682
eV/atom
Corrected total energy
-135.3714
eV
Raw total energy
-135.3714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_297_spg62

Decomposition

Pr2(In3Rh)3 PrIn2Rh InRh

Computed at

2023-10-20 00:36:48

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: agm005961940).

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 agm005961940
data_agm005961940
_cell_length_a     4.58071
_cell_length_b     7.17815
_cell_length_c     18.56634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       610.48006
_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 0.75000 0.97443 0.63968 1.00000
  Pr2 Pr 0.25000 0.02557 0.36032 1.00000
  Pr3 Pr 0.25000 0.47443 0.86032 1.00000
  Pr4 Pr 0.75000 0.52557 0.13968 1.00000
  In1 In 0.25000 0.26523 0.69276 1.00000
  In2 In 0.75000 0.73477 0.30724 1.00000
  In3 In 0.75000 0.76523 0.80724 1.00000
  In4 In 0.25000 0.23477 0.19276 1.00000
  In5 In 0.25000 0.67652 0.68605 1.00000
  In6 In 0.75000 0.32348 0.31395 1.00000
  In7 In 0.75000 0.17652 0.81395 1.00000
  In8 In 0.25000 0.82348 0.18605 1.00000
  In9 In 0.25000 0.15067 0.53406 1.00000
  In10 In 0.75000 0.84933 0.46594 1.00000
  In11 In 0.75000 0.65067 0.96594 1.00000
  In12 In 0.25000 0.34933 0.03406 1.00000
  In13 In 0.25000 0.49911 0.42961 1.00000
  In14 In 0.75000 0.50089 0.57039 1.00000
  In15 In 0.75000 0.99911 0.07039 1.00000
  In16 In 0.25000 0.00089 0.92961 1.00000
  Rh1 Rh 0.25000 0.75538 0.53952 1.00000
  Rh2 Rh 0.75000 0.24462 0.46048 1.00000
  Rh3 Rh 0.75000 0.25538 0.96048 1.00000
  Rh4 Rh 0.25000 0.74462 0.03952 1.00000
  Rh5 Rh 0.25000 0.96788 0.78351 1.00000
  Rh6 Rh 0.75000 0.03212 0.21649 1.00000
  Rh7 Rh 0.75000 0.46788 0.71649 1.00000
  Rh8 Rh 0.25000 0.53212 0.28351 1.00000
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