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NdSm4Bi5

Alexandria ALEX

Alex-ID: agm014276873 · Space group: C2/m (#12)

Basic Information

Formula
NdSm4Bi5
Alex-ID
agm014276873
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.99
ų
Cell a
7.9077
Å
Cell b
7.9077
Å
Cell c
11.1870
Å
α angle
61.89
°
β angle
118.11
°
γ angle
146.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm4Bi5
Nd
1.00 · 10.0%
Sm
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.9282
eV/atom
Corrected total energy
-52.3531
eV
Raw total energy
-52.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
1.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

NdSm3Bi4 SmBi

Computed at

2025-01-02 17:51:51

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: agm014276873).

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 agm014276873
data_agm014276873
_cell_length_a     7.90771
_cell_length_b     7.90771
_cell_length_c     11.18700
_cell_angle_alpha  61.88918
_cell_angle_beta   118.11082
_cell_angle_gamma  146.39946
_cell_volume       336.99050
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.40085 0.59915 0.60068 1.00000
  Sm2 Sm 0.79945 0.20055 0.20098 1.00000
  Sm3 Sm 0.20055 0.79945 0.79902 1.00000
  Sm4 Sm 0.59915 0.40085 0.39932 1.00000
  Bi1 Bi 0.79931 0.20069 0.69789 1.00000
  Bi2 Bi 0.20069 0.79931 0.30211 1.00000
  Bi3 Bi 0.60151 0.39849 0.89924 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
  Bi5 Bi 0.39849 0.60151 0.10076 1.00000
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