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Sr2Cu6NiRh

Alexandria ALEX

Alex-ID: agm004929752 · Space group: R-3 (#148)

Basic Information

Formula
Sr2Cu6NiRh
Alex-ID
agm004929752
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
182.70
ų
Cell a
6.3634
Å
Cell b
6.3984
Å
Cell c
6.4084
Å
α angle
59.89
°
β angle
59.51
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cu6NiRh
Sr
2.00 · 20.0%
Cu
6.00 · 60.0%
Ni
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-41.2506
eV
Raw total energy
-41.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

Sr2CuRh SrCu4Ni Sr2Ni3 SrCu4Rh

Computed at

2022-07-27 17:35:18.015651

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: agm004929752).

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 agm004929752
data_agm004929752
_cell_length_a     6.36343
_cell_length_b     6.39836
_cell_length_c     6.40841
_cell_angle_alpha  59.88644
_cell_angle_beta   59.51149
_cell_angle_gamma  90.06196
_cell_volume       182.70297
_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 0.93494 0.31179 0.37705 1.00000
  Sr2 Sr 0.06506 0.68821 0.62295 1.00000
  Cu1 Cu 0.39242 0.17128 0.49878 1.00000
  Cu2 Cu 0.60864 0.67002 0.21939 1.00000
  Cu3 Cu 0.39031 0.88921 0.93982 1.00000
  Cu4 Cu 0.60969 0.11079 0.06019 1.00000
  Cu5 Cu 0.39136 0.32998 0.78061 1.00000
  Cu6 Cu 0.60758 0.82872 0.50122 1.00000
  Ni1 Ni 1.00000 1.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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