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Nd6Ga3Co4OsPb

Alexandria ALEX

Alex-ID: agm010640532 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd6Ga3Co4OsPb
Alex-ID
agm010640532
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
328.38
ų
Cell a
9.5735
Å
Cell b
9.5735
Å
Cell c
4.1371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ga3Co4OsPb
Nd
6.00 · 40.0%
Ga
3.00 · 20.0%
Co
4.00 · 26.7%
Os
1.00 · 6.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-86.6292
eV
Raw total energy
-86.6292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4904
Total magnetisation
1.0992
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

NdCo Nd2CoOs3 NdGaCo Nd2Co17 Nd5OsPb2

Computed at

2024-03-04 08:52:42.752754

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: agm010640532).

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 agm010640532
data_agm010640532
_cell_length_a     9.57351
_cell_length_b     9.57351
_cell_length_c     4.13713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.37673
_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 0.67296 0.83648 0.50000 1.00000
  Nd2 Nd 0.16352 0.83648 0.50000 1.00000
  Nd3 Nd 0.16352 0.32704 0.50000 1.00000
  Nd4 Nd 0.40820 0.20410 0.00000 1.00000
  Nd5 Nd 0.79590 0.20410 0.00000 1.00000
  Nd6 Nd 0.79590 0.59180 0.00000 1.00000
  Ga1 Ga 0.13322 0.56661 0.00000 1.00000
  Ga2 Ga 0.43339 0.56661 0.00000 1.00000
  Ga3 Ga 0.43339 0.86678 0.00000 1.00000
  Co1 Co 0.33333 0.66667 0.50000 1.00000
  Co2 Co 0.96177 0.48089 0.50000 1.00000
  Co3 Co 0.51911 0.48089 0.50000 1.00000
  Co4 Co 0.51911 0.03823 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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