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NdAu4

Alexandria ALEX

Alex-ID: agm002225852 · Space group: I4/m (#87)

Basic Information

Formula
NdAu4
Alex-ID
agm002225852
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
106.36
ų
Cell a
4.7597
Å
Cell b
5.2950
Å
Cell c
5.2896
Å
α angle
78.19
°
β angle
63.26
°
γ angle
63.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAu4
Nd
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.5424
eV/atom
Corrected total energy
-20.5936
eV
Raw total energy
-20.5936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Nd14Au51 Au

Computed at

2018-06-26 05:07:18

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: agm002225852).

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 agm002225852
data_agm002225852
_cell_length_a     4.75969
_cell_length_b     5.29502
_cell_length_c     5.28965
_cell_angle_alpha  78.19068
_cell_angle_beta   63.26233
_cell_angle_gamma  63.29164
_cell_volume       106.35542
_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 0.00000 1.00000
  Au1 Au 0.20056 0.34905 0.24982 1.00000
  Au2 Au 0.55009 0.24929 0.65052 1.00000
  Au3 Au 0.44991 0.75071 0.34948 1.00000
  Au4 Au 0.79944 0.65095 0.75018 1.00000
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