Navigation

HEAS Data Platform · Materials Science Database

PrSm2(DyBi2)3

Alexandria ALEX

Alex-ID: agm030885902 · Space group: C2/m (#12)

Basic Information

Formula
PrSm2(DyBi2)3
Alex-ID
agm030885902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.80
ų
Cell a
7.8535
Å
Cell b
7.8535
Å
Cell c
7.8411
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(DyBi2)3
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
Dy
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.8941
eV/atom
Corrected total energy
-62.0577
eV
Raw total energy
-62.0577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1477
eV
DOS at Fermi level
2.2145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SmDy3Bi4 Pr3SmBi4 PrSm3Bi4

Computed at

2025-01-25 01:25:34

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: agm030885902).

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 agm030885902
data_agm030885902
_cell_length_a     7.85353
_cell_length_b     7.85353
_cell_length_c     7.84107
_cell_angle_alpha  80.39787
_cell_angle_beta   99.60213
_cell_angle_gamma  59.99269
_cell_volume       394.79933
_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
  Sm1 Sm 0.33278 0.33278 0.50000 1.00000
  Sm2 Sm 0.66722 0.66722 0.50000 1.00000
  Dy1 Dy 0.16520 0.16520 0.00000 1.00000
  Dy2 Dy 0.83480 0.83480 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.42235 0.91388 0.75786 1.00000
  Bi2 Bi 0.25116 0.74884 0.24374 1.00000
  Bi3 Bi 0.57765 0.08612 0.24214 1.00000
  Bi4 Bi 0.08612 0.57765 0.75786 1.00000
  Bi5 Bi 0.74884 0.25116 0.75626 1.00000
  Bi6 Bi 0.91388 0.42235 0.24214 1.00000
Get direct link