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Sr2Nd(Cd4Au)3

Alexandria ALEX

Alex-ID: agm004499094 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Nd(Cd4Au)3
Alex-ID
agm004499094
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
526.96
ų
Cell a
8.9311
Å
Cell b
8.9311
Å
Cell c
8.9311
Å
α angle
62.06
°
β angle
62.06
°
γ angle
62.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd(Cd4Au)3
Sr
2.00 · 11.1%
Nd
1.00 · 5.6%
Cd
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.3339
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-29.1875
eV
Raw total energy
-29.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
8.8413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Sr2Cd17 Sr3Cd11 Nd11Cd45 Sr(Cd2Au)2

Computed at

2022-06-21 01:04:45.038970

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: agm004499094).

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 agm004499094
data_agm004499094
_cell_length_a     8.93106
_cell_length_b     8.93106
_cell_length_c     8.93106
_cell_angle_alpha  62.06321
_cell_angle_beta   62.06321
_cell_angle_gamma  62.06321
_cell_volume       526.96162
_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 0.58492 0.58492 0.58492 1.00000
  Sr2 Sr 0.41508 0.41508 0.41508 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25033 0.25033 0.83586 1.00000
  Cd2 Cd 0.82793 0.82793 0.46021 1.00000
  Cd3 Cd 0.46021 0.82793 0.82793 1.00000
  Cd4 Cd 0.83586 0.25033 0.25033 1.00000
  Cd5 Cd 0.82793 0.46021 0.82793 1.00000
  Cd6 Cd 0.25033 0.83586 0.25033 1.00000
  Cd7 Cd 0.74967 0.74967 0.16414 1.00000
  Cd8 Cd 0.17207 0.17207 0.53979 1.00000
  Cd9 Cd 0.53979 0.17207 0.17207 1.00000
  Cd10 Cd 0.16414 0.74967 0.74967 1.00000
  Cd11 Cd 0.17207 0.53979 0.17207 1.00000
  Cd12 Cd 0.74967 0.16414 0.74967 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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