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Pr2(SmBi)5

Alexandria ALEX

Alex-ID: agm003374840 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(SmBi)5
Alex-ID
agm003374840
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.55
ų
Cell a
4.5208
Å
Cell b
7.7247
Å
Cell c
13.2134
Å
α angle
106.82
°
β angle
90.00
°
γ angle
107.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(SmBi)5
Pr
2.00 · 16.7%
Sm
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.6555
eV/atom
Corrected total energy
-60.4564
eV
Raw total energy
-60.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
9.9960
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pr3SmBi4 Pr3Sm2Bi3 Sm5Bi3

Computed at

2022-02-08 20:47:20.342160

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: agm003374840).

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 agm003374840
data_agm003374840
_cell_length_a     4.52080
_cell_length_b     7.72469
_cell_length_c     13.21337
_cell_angle_alpha  106.82151
_cell_angle_beta   90.00000
_cell_angle_gamma  107.01486
_cell_volume       420.54504
_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 0.03843 0.07686 0.77961 1.00000
  Pr2 Pr 0.96157 0.92314 0.22039 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.65917 0.31833 0.03879 1.00000
  Sm3 Sm 0.72121 0.44241 0.34179 1.00000
  Sm4 Sm 0.27879 0.55759 0.65821 1.00000
  Sm5 Sm 0.34083 0.68167 0.96121 1.00000
  Bi1 Bi 0.12405 0.24810 0.43941 1.00000
  Bi2 Bi 0.69987 0.39975 0.79710 1.00000
  Bi3 Bi 0.30013 0.60025 0.20290 1.00000
  Bi4 Bi 0.87595 0.75190 0.56059 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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