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Nd6Bi2C

Alexandria ALEX

Alex-ID: agm005779961 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd6Bi2C
Alex-ID
agm005779961
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
529.19
ų
Cell a
7.2138
Å
Cell b
7.2137
Å
Cell c
10.1693
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Bi2C
Nd
12.00 · 66.7%
Bi
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.4067
eV/atom
Corrected total energy
-98.5605
eV
Raw total energy
-98.5605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.0469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Nd4C5 Nd5Bi3C Nd

Computed at

2023-07-06 15:02:34.148900

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: agm005779961).

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 agm005779961
data_agm005779961
_cell_length_a     7.21381
_cell_length_b     7.21372
_cell_length_c     10.16926
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98110
_cell_angle_gamma  90.00000
_cell_volume       529.19198
_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 0.00009 0.99996 0.25333 1.00000
  Nd2 Nd 0.75304 0.75547 0.49997 1.00000
  Nd3 Nd 0.74460 0.74703 0.00003 1.00000
  Nd4 Nd 0.75540 0.24703 0.49997 1.00000
  Nd5 Nd 0.74696 0.25547 0.00003 1.00000
  Nd6 Nd 0.49991 0.49996 0.24667 1.00000
  Nd7 Nd 0.99991 0.00004 0.74667 1.00000
  Nd8 Nd 0.24696 0.24453 0.50003 1.00000
  Nd9 Nd 0.25540 0.25297 0.99997 1.00000
  Nd10 Nd 0.24460 0.75297 0.50003 1.00000
  Nd11 Nd 0.25304 0.74453 0.99997 1.00000
  Nd12 Nd 0.50009 0.50004 0.75333 1.00000
  Bi1 Bi 0.00006 0.50001 0.74995 1.00000
  Bi2 Bi 0.49994 0.00001 0.75005 1.00000
  Bi3 Bi 0.50006 0.99999 0.24995 1.00000
  Bi4 Bi 0.99994 0.49999 0.25005 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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