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Nd2AgAu3

Alexandria ALEX

Alex-ID: agm003412759 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2AgAu3
Alex-ID
agm003412759
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
282.73
ų
Cell a
5.9658
Å
Cell b
5.9658
Å
Cell c
9.0229
Å
α angle
103.67
°
β angle
103.67
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AgAu3
Nd
4.00 · 33.3%
Ag
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.6399
eV/atom
Corrected total energy
-52.1346
eV
Raw total energy
-52.1346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.4936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

NdAu2 NdAgAu

Computed at

2022-02-12 13:18:19.415541

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: agm003412759).

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 agm003412759
data_agm003412759
_cell_length_a     5.96582
_cell_length_b     5.96582
_cell_length_c     9.02293
_cell_angle_alpha  103.66801
_cell_angle_beta   103.66801
_cell_angle_gamma  106.57291
_cell_volume       282.72957
_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 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75095 0.75095 1.00000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.24905 0.24905 0.00000 1.00000
  Ag1 Ag 0.66679 0.66679 0.33358 1.00000
  Ag2 Ag 0.33321 0.33321 0.66642 1.00000
  Au1 Au 0.33608 0.83179 0.16786 1.00000
  Au2 Au 0.16821 0.66392 0.83214 1.00000
  Au3 Au 0.66392 0.16821 0.83214 1.00000
  Au4 Au 0.83179 0.33608 0.16786 1.00000
  Au5 Au 0.16761 0.16761 0.33523 1.00000
  Au6 Au 0.83239 0.83239 0.66477 1.00000
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