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PrDy2(TmBi2)3

Alexandria ALEX

Alex-ID: agm033406429 · Space group: C2/m (#12)

Basic Information

Formula
PrDy2(TmBi2)3
Alex-ID
agm033406429
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.32
ų
Cell a
7.7708
Å
Cell b
7.7708
Å
Cell c
7.7583
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2(TmBi2)3
Pr
1.00 · 8.3%
Dy
2.00 · 16.7%
Tm
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.8317
eV/atom
Corrected total energy
-60.6725
eV
Raw total energy
-60.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1941
eV
DOS at Fermi level
2.1666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Dy3TmBi4 DyTm3Bi4 PrBi

Computed at

2025-02-28 15:47:04

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: agm033406429).

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 agm033406429
data_agm033406429
_cell_length_a     7.77079
_cell_length_b     7.77079
_cell_length_c     7.75835
_cell_angle_alpha  80.38196
_cell_angle_beta   99.61804
_cell_angle_gamma  59.98190
_cell_volume       382.31880
_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 0.00000 1.00000
  Dy1 Dy 0.33215 0.33215 0.00000 1.00000
  Dy2 Dy 0.66785 0.66785 0.00000 1.00000
  Tm1 Tm 0.16341 0.16341 0.50000 1.00000
  Tm2 Tm 0.83659 0.83659 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.42583 0.91369 0.25806 1.00000
  Bi2 Bi 0.25529 0.74471 0.74538 1.00000
  Bi3 Bi 0.57417 0.08631 0.74194 1.00000
  Bi4 Bi 0.08631 0.57417 0.25806 1.00000
  Bi5 Bi 0.74471 0.25529 0.25462 1.00000
  Bi6 Bi 0.91369 0.42583 0.74194 1.00000
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