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Nd6In2Co

Alexandria ALEX

Alex-ID: agm002333656 · Space group: P-62m (#189)

Basic Information

Formula
Nd6In2Co
Alex-ID
agm002333656
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
265.34
ų
Cell a
3.8135
Å
Cell b
8.9633
Å
Cell c
8.9633
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6In2Co
Co
1.00 · 11.1%
Nd
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-43.4169
eV
Raw total energy
-43.4169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2575
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Nd2In Nd4InCo

Computed at

2019-02-08 03:34:13

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: agm002333656).

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 agm002333656
data_agm002333656
_cell_length_a     3.81353
_cell_length_b     8.96332
_cell_length_c     8.96332
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.33566
_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
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.76624 0.76624 1.00000
  Nd2 Nd 0.00000 0.23376 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.23376 1.00000
  Nd4 Nd 0.50000 0.00000 0.59943 1.00000
  Nd5 Nd 0.50000 0.59943 1.00000 1.00000
  Nd6 Nd 0.50000 0.40057 0.40057 1.00000
  In1 In 0.00000 0.66667 0.33333 1.00000
  In2 In 0.00000 0.33333 0.66667 1.00000
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