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Pr6In5Bi

Alexandria ALEX

Alex-ID: agm006115570 · Space group: Immm (#71)

Basic Information

Formula
Pr6In5Bi
Alex-ID
agm006115570
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
358.88
ų
Cell a
5.1841
Å
Cell b
9.3060
Å
Cell c
9.3060
Å
α angle
112.51
°
β angle
106.17
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6In5Bi
Pr
6.00 · 50.0%
Bi
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.5070
eV/atom
Corrected total energy
-52.5171
eV
Raw total energy
-52.5171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.8418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PrIn PrBi

Computed at

2023-08-28 08:58:13.102071

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: agm006115570).

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 agm006115570
data_agm006115570
_cell_length_a     5.18407
_cell_length_b     9.30603
_cell_length_c     9.30600
_cell_angle_alpha  112.51368
_cell_angle_beta   106.16507
_cell_angle_gamma  106.16496
_cell_volume       358.88193
_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 0.24976 0.08361 0.41598 1.00000
  Pr2 Pr 0.75024 0.58401 0.91639 1.00000
  Pr3 Pr 0.75186 0.25225 0.25224 1.00000
  Pr4 Pr 0.24814 0.74775 0.74776 1.00000
  Pr5 Pr 0.24976 0.41599 0.08361 1.00000
  Pr6 Pr 0.75024 0.91639 0.58402 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.17439 0.82560 1.00000
  In2 In 1.00000 0.33308 0.66691 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.00000 0.66692 0.33309 1.00000
  In5 In 0.50000 0.82561 0.17440 1.00000
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