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Pr4InRu2

Alexandria ALEX

Alex-ID: agm003458243 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4InRu2
Alex-ID
agm003458243
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.83
ų
Cell a
4.8315
Å
Cell b
4.8315
Å
Cell c
10.3185
Å
α angle
76.46
°
β angle
76.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4InRu2
Pr
4.00 · 57.1%
In
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.1580
eV/atom
Corrected total energy
-41.5631
eV
Raw total energy
-41.5631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Pr4InRu Pr11In9Ru4 PrRu2

Computed at

2022-02-19 05:04:43.270638

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: agm003458243).

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 agm003458243
data_agm003458243
_cell_length_a     4.83155
_cell_length_b     4.83155
_cell_length_c     10.31847
_cell_angle_alpha  76.46016
_cell_angle_beta   76.46016
_cell_angle_gamma  60.00000
_cell_volume       200.83472
_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 0.39023 0.39023 0.82930 1.00000
  Pr2 Pr 0.20348 0.20348 0.38956 1.00000
  Pr3 Pr 0.79652 0.79652 0.61044 1.00000
  Pr4 Pr 0.60977 0.60977 0.17070 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.09514 0.09514 0.71458 1.00000
  Ru2 Ru 0.90486 0.90486 0.28542 1.00000
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