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Nd5Sm5Bi6

Alexandria ALEX

Alex-ID: agm016830381 · Space group: Amm2 (#38)

Basic Information

Formula
Nd5Sm5Bi6
Alex-ID
agm016830381
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
507.81
ų
Cell a
9.4452
Å
Cell b
9.4452
Å
Cell c
6.5628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm5Bi6
Nd
5.00 · 31.3%
Sm
5.00 · 31.3%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7654
eV/atom
Corrected total energy
-83.0118
eV
Raw total energy
-83.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.2165
Total magnetisation
1.1005
μB

Additional Information

Prototype ID

A5B5C6_1_spg38

Decomposition

Nd3Sm2Bi3 Sm5Bi3

Computed at

2024-10-15 15:17:54.575589

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: agm016830381).

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 agm016830381
data_agm016830381
_cell_length_a     9.44516
_cell_length_b     9.44516
_cell_length_c     6.56277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.84744
_cell_volume       507.81125
_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 0.00025 0.24603 0.50000 1.00000
  Nd2 Nd 0.24603 0.00025 0.50000 1.00000
  Nd3 Nd 0.24767 0.24767 0.00000 1.00000
  Nd4 Nd 0.99972 0.75424 0.00000 1.00000
  Nd5 Nd 0.75424 0.99972 0.00000 1.00000
  Sm1 Sm 0.33272 0.66678 0.75000 1.00000
  Sm2 Sm 0.66678 0.33272 0.75000 1.00000
  Sm3 Sm 0.66678 0.33272 0.25000 1.00000
  Sm4 Sm 0.33272 0.66678 0.25000 1.00000
  Sm5 Sm 0.75268 0.75268 0.50000 1.00000
  Bi1 Bi 0.39097 0.39097 0.50000 1.00000
  Bi2 Bi 0.99848 0.61100 0.50000 1.00000
  Bi3 Bi 0.61100 0.99848 0.50000 1.00000
  Bi4 Bi 0.61050 0.61050 0.00000 1.00000
  Bi5 Bi 0.99991 0.38958 0.00000 1.00000
  Bi6 Bi 0.38958 0.99991 0.00000 1.00000
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