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Nd2BiSb

Alexandria ALEX

Alex-ID: agm005667352 · Space group: C2/c (#15)

Basic Information

Formula
Nd2BiSb
Alex-ID
agm005667352
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
538.63
ų
Cell a
7.9128
Å
Cell b
7.9108
Å
Cell c
10.2050
Å
α angle
104.99
°
β angle
105.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2BiSb
Nd
8.00 · 50.0%
Bi
4.00 · 25.0%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.0675
eV/atom
Corrected total energy
-87.2719
eV
Raw total energy
-87.2719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.4083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Nd4BiSb3 Nd4Bi3Sb

Computed at

2023-07-13 10:21:23.125359

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: agm005667352).

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 agm005667352
data_agm005667352
_cell_length_a     7.91280
_cell_length_b     7.91084
_cell_length_c     10.20503
_cell_angle_alpha  104.98765
_cell_angle_beta   104.99521
_cell_angle_gamma  109.43271
_cell_volume       538.62977
_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 0.17983 0.43419 0.37491 1.00000
  Nd2 Nd 0.56466 0.31034 0.12504 1.00000
  Nd3 Nd 0.06038 0.81470 0.12504 1.00000
  Nd4 Nd 0.30492 0.05929 0.62509 1.00000
  Nd5 Nd 0.69508 0.94071 0.37491 1.00000
  Nd6 Nd 0.93962 0.18530 0.87496 1.00000
  Nd7 Nd 0.43534 0.68966 0.87496 1.00000
  Nd8 Nd 0.82017 0.56581 0.62509 1.00000
  Bi1 Bi 0.56161 0.81161 0.62322 1.00000
  Bi2 Bi 0.68668 0.43668 0.87336 1.00000
  Bi3 Bi 0.31332 0.56332 0.12664 1.00000
  Bi4 Bi 0.43839 0.18839 0.37678 1.00000
  Sb1 Sb 0.18832 0.93832 0.87664 1.00000
  Sb2 Sb 0.93674 0.68674 0.37348 1.00000
  Sb3 Sb 0.06326 0.31326 0.62652 1.00000
  Sb4 Sb 0.81168 0.06168 0.12336 1.00000
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