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Pr2NdSmBi4

Alexandria ALEX

Alex-ID: agm030458666 · Space group: Imma (#74)

Basic Information

Formula
Pr2NdSmBi4
Alex-ID
agm030458666
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
555.51
ų
Cell a
9.2273
Å
Cell b
9.2273
Å
Cell c
9.2273
Å
α angle
120.00
°
β angle
120.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSmBi4
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Sm
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.9459
eV/atom
Corrected total energy
-84.3101
eV
Raw total energy
-84.3101
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NdSm3Bi4 Pr3NdBi4

Computed at

2024-12-23 10:17:29

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: agm030458666).

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 agm030458666
data_agm030458666
_cell_length_a     9.22731
_cell_length_b     9.22731
_cell_length_c     9.22731
_cell_angle_alpha  119.99875
_cell_angle_beta   120.00766
_cell_angle_gamma  89.99444
_cell_volume       555.50635
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24828 0.24697 0.49869 1.00000
  Bi2 Bi 0.24828 0.74959 0.00131 1.00000
  Bi3 Bi 0.75172 0.25041 0.99869 1.00000
  Bi4 Bi 0.75172 0.75303 0.50131 1.00000
  Bi5 Bi 0.24718 0.75066 0.49652 1.00000
  Bi6 Bi 0.75414 0.75066 0.00348 1.00000
  Bi7 Bi 0.24586 0.24934 0.99652 1.00000
  Bi8 Bi 0.75282 0.24934 0.50348 1.00000
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