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Nd12Bi5C2

Alexandria ALEX

Alex-ID: agm003370702 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Bi5C2
Alex-ID
agm003370702
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
649.24
ų
Cell a
7.8764
Å
Cell b
9.7132
Å
Cell c
9.7105
Å
α angle
105.55
°
β angle
90.00
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Bi5C2
Nd
12.00 · 63.2%
Bi
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-103.0738
eV
Raw total energy
-103.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2233
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Nd4C5 Nd5Bi3C Nd

Computed at

2022-02-06 14:32:29.077807

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: agm003370702).

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 agm003370702
data_agm003370702
_cell_length_a     7.87642
_cell_length_b     9.71324
_cell_length_c     9.71045
_cell_angle_alpha  105.54954
_cell_angle_beta   90.00000
_cell_angle_gamma  113.91916
_cell_volume       649.24380
_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 0.99846 0.99692 0.16688 1.00000
  Nd2 Nd 0.09437 0.70330 0.92380 1.00000
  Nd3 Nd 0.60893 0.70330 0.92380 1.00000
  Nd4 Nd 0.11552 0.71375 0.43760 1.00000
  Nd5 Nd 0.59823 0.71375 0.43760 1.00000
  Nd6 Nd 0.49610 0.99219 0.81279 1.00000
  Nd7 Nd 0.50390 0.00781 0.18721 1.00000
  Nd8 Nd 0.88448 0.28625 0.56240 1.00000
  Nd9 Nd 0.40177 0.28625 0.56240 1.00000
  Nd10 Nd 0.90563 0.29670 0.07620 1.00000
  Nd11 Nd 0.39107 0.29670 0.07620 1.00000
  Nd12 Nd 0.00154 0.00308 0.83312 1.00000
  Bi1 Bi 0.29519 0.59038 0.65097 1.00000
  Bi2 Bi 0.31309 0.62619 0.15696 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.68691 0.37381 0.84304 1.00000
  Bi5 Bi 0.70481 0.40962 0.34903 1.00000
  C1 C 0.73828 1.00000 1.00000 1.00000
  C2 C 0.26172 0.00000 0.00000 1.00000
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