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Nd2YGa6

Alexandria ALEX

Alex-ID: agm012230735 · Space group: R-3m (#166)

Basic Information

Formula
Nd2YGa6
Alex-ID
agm012230735
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.77
ų
Cell a
6.0070
Å
Cell b
6.0070
Å
Cell c
6.0070
Å
α angle
75.82
°
β angle
75.82
°
γ angle
75.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YGa6
Nd
2.00 · 22.2%
Y
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.6806
eV/atom
Corrected total energy
-40.3092
eV
Raw total energy
-40.3092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

NdYGa4 NdGa2

Computed at

2025-01-18 00:04:39

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: agm012230735).

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 agm012230735
data_agm012230735
_cell_length_a     6.00700
_cell_length_b     6.00700
_cell_length_c     6.00700
_cell_angle_alpha  75.82330
_cell_angle_beta   75.82330
_cell_angle_gamma  75.82330
_cell_volume       199.77381
_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 0.66635 0.66635 0.66635 1.00000
  Nd2 Nd 0.33365 0.33365 0.33365 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.16613 0.83387 1.00000
  Ga2 Ga 0.16613 0.83387 0.50000 1.00000
  Ga3 Ga 0.50000 0.83387 0.16613 1.00000
  Ga4 Ga 0.16613 0.50000 0.83387 1.00000
  Ga5 Ga 0.83387 0.16613 0.50000 1.00000
  Ga6 Ga 0.83387 0.50000 0.16613 1.00000
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