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Nd5Sm2Bi5

Alexandria ALEX

Alex-ID: agm003374832 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm2Bi5
Alex-ID
agm003374832
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.30
ų
Cell a
4.5541
Å
Cell b
7.8379
Å
Cell c
13.1895
Å
α angle
109.46
°
β angle
90.00
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2Bi5
Nd
5.00 · 41.7%
Sm
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.6801
eV/atom
Corrected total energy
-60.8754
eV
Raw total energy
-60.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
9.4407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Nd3SmBi4 Nd3Sm2Bi3 Nd5Bi3

Computed at

2022-02-08 20:00:12.507916

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: agm003374832).

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 agm003374832
data_agm003374832
_cell_length_a     4.55405
_cell_length_b     7.83789
_cell_length_c     13.18953
_cell_angle_alpha  109.45831
_cell_angle_beta   90.00000
_cell_angle_gamma  106.88878
_cell_volume       422.30397
_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
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.66107 0.32214 0.03618 1.00000
  Nd3 Nd 0.72111 0.44222 0.34154 1.00000
  Nd4 Nd 0.27889 0.55778 0.65846 1.00000
  Nd5 Nd 0.33893 0.67786 0.96382 1.00000
  Sm1 Sm 0.04496 0.08991 0.78654 1.00000
  Sm2 Sm 0.95504 0.91009 0.21346 1.00000
  Bi1 Bi 0.11949 0.23899 0.43179 1.00000
  Bi2 Bi 0.69306 0.38612 0.78798 1.00000
  Bi3 Bi 0.30694 0.61388 0.21202 1.00000
  Bi4 Bi 0.88051 0.76101 0.56821 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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