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Pr3(YBi)4

Alexandria ALEX

Alex-ID: agm009104643 · Space group: Immm (#71)

Basic Information

Formula
Pr3(YBi)4
Alex-ID
agm009104643
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.26
ų
Cell a
10.0589
Å
Cell b
10.0589
Å
Cell c
10.0589
Å
α angle
155.06
°
β angle
123.01
°
γ angle
63.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(YBi)4
Pr
3.00 · 27.3%
Y
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.6307
eV/atom
Corrected total energy
-62.6653
eV
Raw total energy
-62.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.7731
Total magnetisation
-0.0064
μB

Additional Information

Prototype ID

A3B4C4_130_spg71

Decomposition

Y5Bi3 Pr5Bi3 Y

Computed at

2024-03-08 19:31:53.721199

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: agm009104643).

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 agm009104643
data_agm009104643
_cell_length_a     10.05894
_cell_length_b     10.05894
_cell_length_c     10.05894
_cell_angle_alpha  155.06232
_cell_angle_beta   123.00979
_cell_angle_gamma  63.15688
_cell_volume       357.25857
_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 0.39223 0.89223 0.50000 1.00000
  Pr2 Pr 0.60777 0.10777 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.97702 0.67130 0.30573 1.00000
  Y2 Y 0.63443 0.32870 0.30573 1.00000
  Y3 Y 0.02298 0.32870 0.69427 1.00000
  Y4 Y 0.36557 0.67130 0.69427 1.00000
  Bi1 Bi 0.75350 0.75350 0.00000 1.00000
  Bi2 Bi 0.24650 0.24650 0.00000 1.00000
  Bi3 Bi 0.29297 0.50000 0.79297 1.00000
  Bi4 Bi 0.70703 0.50000 0.20703 1.00000
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