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Ca6Nd8Ni

Alexandria ALEX

Alex-ID: agm072129685 · Space group: R-3 (#148)

Basic Information

Formula
Ca6Nd8Ni
Alex-ID
agm072129685
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
548.91
ų
Cell a
8.5316
Å
Cell b
8.5316
Å
Cell c
8.5316
Å
α angle
72.41
°
β angle
72.41
°
γ angle
72.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Nd8Ni
Ca
6.00 · 40.0%
Nd
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-55.3196
eV
Raw total energy
-55.3196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
25.0945
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Nd3Ni Ca Nd

Computed at

2024-10-05 11:58:06.388035

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: agm072129685).

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 agm072129685
data_agm072129685
_cell_length_a     8.53163
_cell_length_b     8.53163
_cell_length_c     8.53163
_cell_angle_alpha  72.41253
_cell_angle_beta   72.41253
_cell_angle_gamma  72.41253
_cell_volume       548.90510
_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
  Ca1 Ca 0.82709 0.54144 0.39106 1.00000
  Ca2 Ca 0.54144 0.39106 0.82709 1.00000
  Ca3 Ca 0.39106 0.82709 0.54144 1.00000
  Ca4 Ca 0.17291 0.45856 0.60894 1.00000
  Ca5 Ca 0.45856 0.60894 0.17291 1.00000
  Ca6 Ca 0.60894 0.17291 0.45856 1.00000
  Nd1 Nd 0.76090 0.76090 0.76090 1.00000
  Nd2 Nd 0.23910 0.23910 0.23910 1.00000
  Nd3 Nd 0.10134 0.67020 0.96523 1.00000
  Nd4 Nd 0.67020 0.96523 0.10134 1.00000
  Nd5 Nd 0.96523 0.10134 0.67020 1.00000
  Nd6 Nd 0.89866 0.32980 0.03477 1.00000
  Nd7 Nd 0.32980 0.03477 0.89866 1.00000
  Nd8 Nd 0.03477 0.89866 0.32980 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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