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SrNd3Au4

Alexandria ALEX

Alex-ID: agm006072087 · Space group: P4/mmm (#123)

Basic Information

Formula
SrNd3Au4
Alex-ID
agm006072087
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
420.06
ų
Cell a
5.3065
Å
Cell b
7.4584
Å
Cell c
10.6135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd3Au4
Sr
2.00 · 12.5%
Nd
6.00 · 37.5%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.7494
eV/atom
Corrected total energy
-70.2223
eV
Raw total energy
-70.2223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
9.4962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

NdAu SrAu

Computed at

2023-10-06 08:05:42.313799

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: agm006072087).

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 agm006072087
data_agm006072087
_cell_length_a     5.30646
_cell_length_b     7.45840
_cell_length_c     10.61348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.05669
_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
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50061 0.00000 0.75000 1.00000
  Nd4 Nd 0.49939 0.00000 0.25000 1.00000
  Nd5 Nd 0.50032 0.50000 0.75000 1.00000
  Nd6 Nd 0.49968 0.50000 0.25000 1.00000
  Au1 Au 0.50000 0.76341 0.00000 1.00000
  Au2 Au 0.50000 0.76341 0.50000 1.00000
  Au3 Au 0.50000 0.23659 0.00000 1.00000
  Au4 Au 0.50000 0.23659 0.50000 1.00000
  Au5 Au 0.00086 0.76340 0.75000 1.00000
  Au6 Au 0.99914 0.76340 0.25000 1.00000
  Au7 Au 0.99914 0.23660 0.25000 1.00000
  Au8 Au 0.00086 0.23660 0.75000 1.00000
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