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Nd3(SmBi2)2

Alexandria ALEX

Alex-ID: agm003340409 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(SmBi2)2
Alex-ID
agm003340409
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.56
ų
Cell a
4.8307
Å
Cell b
8.1190
Å
Cell c
10.6603
Å
α angle
130.12
°
β angle
90.00
°
γ angle
107.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmBi2)2
Nd
3.00 · 33.3%
Sm
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.7269
eV/atom
Corrected total energy
-45.8303
eV
Raw total energy
-45.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8455
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

A2B3C4_50_spg8

Decomposition

Nd3SmBi4 Nd3Sm2Bi3 Sm5Bi3

Computed at

2022-01-29 22:21:22.013506

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: agm003340409).

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 agm003340409
data_agm003340409
_cell_length_a     4.83073
_cell_length_b     8.11899
_cell_length_c     10.66032
_cell_angle_alpha  130.11549
_cell_angle_beta   90.00000
_cell_angle_gamma  107.30726
_cell_volume       294.55926
_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 0.65382 0.30764 0.72130 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.34618 0.69236 0.27870 1.00000
  Sm1 Sm 0.64972 0.29943 0.33272 1.00000
  Sm2 Sm 0.35028 0.70057 0.66728 1.00000
  Bi1 Bi 0.65662 0.31323 0.03361 1.00000
  Bi2 Bi 0.34338 0.68677 0.96639 1.00000
  Bi3 Bi 0.94320 0.88640 0.59568 1.00000
  Bi4 Bi 0.05680 0.11360 0.40432 1.00000
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