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NdGa2AgAu5

Alexandria ALEX

Alex-ID: agm005170941 · Space group: P4/mmm (#123)

Basic Information

Formula
NdGa2AgAu5
Alex-ID
agm005170941
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.29
ų
Cell a
4.9214
Å
Cell b
4.9214
Å
Cell c
7.7325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa2AgAu5
Nd
1.00 · 11.1%
Ga
2.00 · 22.2%
Ag
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.2753
eV/atom
Corrected total energy
-32.5468
eV
Raw total energy
-32.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Nd2(GaAu3)3 GaAu Ag

Computed at

2023-01-20 23:21:25.608164

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: agm005170941).

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 agm005170941
data_agm005170941
_cell_length_a     4.92144
_cell_length_b     4.92144
_cell_length_c     7.73252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.28584
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.15705 1.00000
  Ga2 Ga 0.50000 0.50000 0.84295 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.25157 1.00000
  Au2 Au 0.50000 0.00000 0.25157 1.00000
  Au3 Au 0.00000 0.50000 0.74843 1.00000
  Au4 Au 0.50000 0.00000 0.74843 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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