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Nd7Bi4C

Alexandria ALEX

Alex-ID: agm003667098 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Bi4C
Alex-ID
agm003667098
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.24
ų
Cell a
5.2083
Å
Cell b
9.7566
Å
Cell c
8.7113
Å
α angle
79.12
°
β angle
72.61
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Bi4C
Nd
7.00 · 58.3%
Bi
4.00 · 33.3%
C
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3024
eV/atom
Formation energy
-0.4207
eV/atom
Corrected total energy
-63.2023
eV
Raw total energy
-63.2023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9970
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

AB4C7_98_spg12

Decomposition

Nd5Bi3 Nd5Bi3C Nd

Computed at

2022-04-08 16:16:42.697420

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: agm003667098).

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 agm003667098
data_agm003667098
_cell_length_a     5.20832
_cell_length_b     9.75664
_cell_length_c     8.71130
_cell_angle_alpha  79.12302
_cell_angle_beta   72.60602
_cell_angle_gamma  74.51942
_cell_volume       404.23829
_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 0.77022 0.86898 0.59059 1.00000
  Nd2 Nd 0.22978 0.13102 0.40941 1.00000
  Nd3 Nd 0.05497 0.76219 0.12788 1.00000
  Nd4 Nd 0.94503 0.23781 0.87212 1.00000
  Nd5 Nd 0.36321 0.53815 0.73544 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.63679 0.46185 0.26456 1.00000
  Bi1 Bi 0.58666 0.21972 0.60696 1.00000
  Bi2 Bi 0.41334 0.78028 0.39304 1.00000
  Bi3 Bi 0.71851 0.65559 0.90739 1.00000
  Bi4 Bi 0.28149 0.34441 0.09261 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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