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Pr2YHoBi4

Alexandria ALEX

Alex-ID: agm040299971 · Space group: Imma (#74)

Basic Information

Formula
Pr2YHoBi4
Alex-ID
agm040299971
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
535.92
ų
Cell a
9.1176
Å
Cell b
9.1176
Å
Cell c
9.1176
Å
α angle
120.01
°
β angle
120.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YHoBi4
Pr
4.00 · 25.0%
Y
2.00 · 12.5%
Ho
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.9084
eV/atom
Corrected total energy
-86.8008
eV
Raw total energy
-86.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y3HoBi4 YHo3Bi4 PrBi

Computed at

2025-02-22 12:55:42

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: agm040299971).

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 agm040299971
data_agm040299971
_cell_length_a     9.11764
_cell_length_b     9.11764
_cell_length_c     9.11764
_cell_angle_alpha  120.00955
_cell_angle_beta   119.99934
_cell_angle_gamma  89.99230
_cell_volume       535.92382
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25265 0.24601 0.00664 1.00000
  Bi2 Bi 0.73938 0.24601 0.49336 1.00000
  Bi3 Bi 0.26062 0.75399 0.50664 1.00000
  Bi4 Bi 0.74735 0.75399 0.99336 1.00000
  Bi5 Bi 0.25334 0.24537 0.49203 1.00000
  Bi6 Bi 0.25334 0.76131 0.00797 1.00000
  Bi7 Bi 0.74666 0.23869 0.99203 1.00000
  Bi8 Bi 0.74666 0.75463 0.50797 1.00000
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