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Nd12Co2Bi5

Alexandria ALEX

Alex-ID: agm003371933 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Co2Bi5
Alex-ID
agm003371933
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
668.60
ų
Cell a
7.7495
Å
Cell b
9.8215
Å
Cell c
9.9628
Å
α angle
104.99
°
β angle
90.00
°
γ angle
113.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Co2Bi5
Nd
12.00 · 63.2%
Co
2.00 · 10.5%
Bi
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1981
eV/atom
Formation energy
-0.3778
eV/atom
Corrected total energy
-98.0995
eV
Raw total energy
-98.0995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Nd5CoBi2 Nd5Bi3 Nd

Computed at

2022-02-06 17:26:53.108662

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: agm003371933).

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 agm003371933
data_agm003371933
_cell_length_a     7.74948
_cell_length_b     9.82145
_cell_length_c     9.96283
_cell_angle_alpha  104.99065
_cell_angle_beta   90.00000
_cell_angle_gamma  113.23593
_cell_volume       668.60125
_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 0.99874 0.99748 0.16813 1.00000
  Nd2 Nd 0.10961 0.69791 0.92440 1.00000
  Nd3 Nd 0.58831 0.69791 0.92440 1.00000
  Nd4 Nd 0.11001 0.71130 0.43384 1.00000
  Nd5 Nd 0.60129 0.71130 0.43384 1.00000
  Nd6 Nd 0.49722 0.99444 0.76272 1.00000
  Nd7 Nd 0.50278 0.00556 0.23728 1.00000
  Nd8 Nd 0.88999 0.28870 0.56616 1.00000
  Nd9 Nd 0.39871 0.28870 0.56616 1.00000
  Nd10 Nd 0.89039 0.30209 0.07560 1.00000
  Nd11 Nd 0.41169 0.30209 0.07560 1.00000
  Nd12 Nd 0.00126 0.00252 0.83187 1.00000
  Co1 Co 0.69389 0.00000 0.00000 1.00000
  Co2 Co 0.30611 1.00000 1.00000 1.00000
  Bi1 Bi 0.29420 0.58839 0.64008 1.00000
  Bi2 Bi 0.30510 0.61019 0.16518 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69490 0.38981 0.83482 1.00000
  Bi5 Bi 0.70580 0.41161 0.35992 1.00000
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