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Pr2Y(ThBi2)3

Alexandria ALEX

Alex-ID: agm034019647 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y(ThBi2)3
Alex-ID
agm034019647
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.14
ų
Cell a
7.9648
Å
Cell b
7.9648
Å
Cell c
7.9346
Å
α angle
80.36
°
β angle
99.64
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y(ThBi2)3
Pr
2.00 · 16.7%
Y
1.00 · 8.3%
Th
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.7548
eV/atom
Corrected total energy
-70.6418
eV
Raw total energy
-70.6418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6007
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

PrThBi2 Y3ThBi4 PrTh3Bi4

Computed at

2025-01-19 13:25:24

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: agm034019647).

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 agm034019647
data_agm034019647
_cell_length_a     7.96484
_cell_length_b     7.96484
_cell_length_c     7.93459
_cell_angle_alpha  80.36114
_cell_angle_beta   99.63886
_cell_angle_gamma  60.07941
_cell_volume       411.14449
_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 0.33462 0.33462 0.50000 1.00000
  Pr2 Pr 0.66538 0.66538 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.16967 0.16967 0.00000 1.00000
  Th2 Th 0.83033 0.83033 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.40965 0.91805 0.74758 1.00000
  Bi2 Bi 0.24279 0.75721 0.24827 1.00000
  Bi3 Bi 0.59035 0.08195 0.25242 1.00000
  Bi4 Bi 0.08195 0.59035 0.74758 1.00000
  Bi5 Bi 0.75721 0.24279 0.75173 1.00000
  Bi6 Bi 0.91805 0.40965 0.25242 1.00000
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