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Nd6Al3Co4SnOs

Alexandria ALEX

Alex-ID: agm010669673 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd6Al3Co4SnOs
Alex-ID
agm010669673
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
326.33
ų
Cell a
9.5510
Å
Cell b
9.5510
Å
Cell c
4.1308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Al3Co4SnOs
Nd
6.00 · 40.0%
Al
3.00 · 20.0%
Co
4.00 · 26.7%
Sn
1.00 · 6.7%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-89.3206
eV
Raw total energy
-89.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2285
Total magnetisation
0.7245
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Nd3Os Nd5Sn2Os Nd5Co2 NdCo AlCo

Computed at

2024-03-10 00:43:42.953768

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: agm010669673).

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 agm010669673
data_agm010669673
_cell_length_a     9.55095
_cell_length_b     9.55095
_cell_length_c     4.13081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.33177
_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 0.67997 0.83999 0.00000 1.00000
  Nd2 Nd 0.16001 0.83999 0.00000 1.00000
  Nd3 Nd 0.16001 0.32003 0.00000 1.00000
  Nd4 Nd 0.40672 0.20336 0.50000 1.00000
  Nd5 Nd 0.79664 0.20336 0.50000 1.00000
  Nd6 Nd 0.79664 0.59328 0.50000 1.00000
  Al1 Al 0.13730 0.56865 0.50000 1.00000
  Al2 Al 0.43135 0.56865 0.50000 1.00000
  Al3 Al 0.43135 0.86270 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.96444 0.48222 0.00000 1.00000
  Co3 Co 0.51778 0.48222 0.00000 1.00000
  Co4 Co 0.51778 0.03556 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
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