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Pr8In2Rh3

Alexandria ALEX

Alex-ID: agm005643784 · Space group: Cmmm (#65)

Basic Information

Formula
Pr8In2Rh3
Alex-ID
agm005643784
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
399.31
ų
Cell a
5.0860
Å
Cell b
10.2927
Å
Cell c
9.2005
Å
α angle
124.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8In2Rh3
Pr
8.00 · 61.5%
In
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.3452
eV/atom
Corrected total energy
-70.3528
eV
Raw total energy
-70.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Pr11In9Rh4 Pr5Rh3 Pr4InRh

Computed at

2023-06-16 07:11:15.768603

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: agm005643784).

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 agm005643784
data_agm005643784
_cell_length_a     5.08601
_cell_length_b     10.29275
_cell_length_c     9.20048
_cell_angle_alpha  123.99769
_cell_angle_beta   90.00385
_cell_angle_gamma  89.99991
_cell_volume       399.30512
_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 0.99998 0.61117 0.22196 1.00000
  Pr2 Pr 0.00002 0.38883 0.77804 1.00000
  Pr3 Pr 0.99998 0.11387 0.22718 1.00000
  Pr4 Pr 0.00002 0.88613 0.77282 1.00000
  Pr5 Pr 0.50002 0.64071 0.77399 1.00000
  Pr6 Pr 0.50002 0.13291 0.77345 1.00000
  Pr7 Pr 0.49998 0.86709 0.22655 1.00000
  Pr8 Pr 0.49998 0.35929 0.22601 1.00000
  In1 In 0.50000 0.25573 0.51074 1.00000
  In2 In 0.50000 0.74427 0.48926 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.25342 0.99944 1.00000
  Rh3 Rh 1.00000 0.74658 0.00056 1.00000
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