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Nd4Ga3Au

Alexandria ALEX

Alex-ID: agm003554256 · Space group: Pmm2 (#25)

Basic Information

Formula
Nd4Ga3Au
Alex-ID
agm003554256
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
212.35
ų
Cell a
4.3332
Å
Cell b
4.3280
Å
Cell c
11.3229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ga3Au
Nd
4.00 · 50.0%
Ga
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.6027
eV/atom
Corrected total energy
-36.2763
eV
Raw total energy
-36.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.0953
Total magnetisation
0.0076
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

NdGa NdAu

Computed at

2022-03-22 11:44:57.845189

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: agm003554256).

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 agm003554256
data_agm003554256
_cell_length_a     4.33323
_cell_length_b     4.32798
_cell_length_c     11.32287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.35025
_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 0.35803 1.00000
  Nd2 Nd 0.00000 0.50000 0.85959 1.00000
  Nd3 Nd 0.00000 0.00000 0.14099 1.00000
  Nd4 Nd 0.50000 0.00000 0.64302 1.00000
  Ga1 Ga 0.00000 0.50000 0.57105 1.00000
  Ga2 Ga 0.00000 0.00000 0.42943 1.00000
  Ga3 Ga 0.50000 0.00000 0.92083 1.00000
  Au1 Au 0.50000 0.50000 0.07706 1.00000
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