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PrDy3Bi2

Alexandria ALEX

Alex-ID: agm003423909 · Space group: C2/m (#12)

Basic Information

Formula
PrDy3Bi2
Alex-ID
agm003423909
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.42
ų
Cell a
4.4020
Å
Cell b
10.8564
Å
Cell c
9.9636
Å
α angle
124.69
°
β angle
90.00
°
γ angle
101.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Bi2
Pr
2.00 · 16.7%
Dy
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.5079
eV/atom
Corrected total energy
-58.8086
eV
Raw total energy
-58.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.0281
Total magnetisation
-0.0100
μB

Additional Information

Prototype ID

AB2C3_904_spg12

Decomposition

Pr3Dy2Bi3 Dy5Bi3 Dy

Computed at

2022-02-13 23:59:44.794981

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: agm003423909).

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 agm003423909
data_agm003423909
_cell_length_a     4.40199
_cell_length_b     10.85645
_cell_length_c     9.96361
_cell_angle_alpha  124.69214
_cell_angle_beta   90.00000
_cell_angle_gamma  101.69701
_cell_volume       379.42182
_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 0.88826 0.77653 0.89640 1.00000
  Pr2 Pr 0.11174 0.22347 0.10360 1.00000
  Dy1 Dy 0.31171 0.62341 0.51259 1.00000
  Dy2 Dy 0.94220 0.88440 0.55553 1.00000
  Dy3 Dy 0.63914 0.27827 0.80142 1.00000
  Dy4 Dy 0.36086 0.72173 0.19858 1.00000
  Dy5 Dy 0.05780 0.11560 0.44447 1.00000
  Dy6 Dy 0.68829 0.37659 0.48741 1.00000
  Bi1 Bi 0.48833 0.97667 0.81931 1.00000
  Bi2 Bi 0.51167 0.02333 0.18069 1.00000
  Bi3 Bi 0.75350 0.50700 0.21687 1.00000
  Bi4 Bi 0.24650 0.49300 0.78313 1.00000
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