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Nd3Al3Ga8

Alexandria ALEX

Alex-ID: agm005682811 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3Al3Ga8
Alex-ID
agm005682811
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.31
ų
Cell a
4.2783
Å
Cell b
8.5172
Å
Cell c
8.5172
Å
α angle
71.81
°
β angle
75.45
°
γ angle
75.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al3Ga8
Nd
3.00 · 21.4%
Al
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.4707
eV/atom
Corrected total energy
-56.3781
eV
Raw total energy
-56.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1930
eV
DOS at Fermi level
4.3698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Al19Ga NdAlGa2 NdGa3

Computed at

2023-06-29 09:22:03.847226

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: agm005682811).

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 agm005682811
data_agm005682811
_cell_length_a     4.27833
_cell_length_b     8.51723
_cell_length_c     8.51724
_cell_angle_alpha  71.80515
_cell_angle_beta   75.45401
_cell_angle_gamma  75.45401
_cell_volume       280.31452
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.81718 0.18282 0.18282 1.00000
  Nd3 Nd 0.18282 0.81718 0.81718 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.78181 0.21819 1.00000
  Al3 Al 0.00000 0.21819 0.78181 1.00000
  Ga1 Ga 0.63807 0.08596 0.63790 1.00000
  Ga2 Ga 0.36193 0.91404 0.36210 1.00000
  Ga3 Ga 0.63807 0.63790 0.08596 1.00000
  Ga4 Ga 0.36193 0.36210 0.91404 1.00000
  Ga5 Ga 0.83446 0.79505 0.53602 1.00000
  Ga6 Ga 0.16554 0.20495 0.46398 1.00000
  Ga7 Ga 0.83446 0.53602 0.79505 1.00000
  Ga8 Ga 0.16554 0.46398 0.20495 1.00000
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