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Na5(Sr2Cu)2

Alexandria ALEX

Alex-ID: agm005683046 · Space group: P2/m (#10)

Basic Information

Formula
Na5(Sr2Cu)2
Alex-ID
agm005683046
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
418.64
ų
Cell a
4.1080
Å
Cell b
9.2717
Å
Cell c
11.0616
Å
α angle
96.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(Sr2Cu)2
Na
5.00 · 45.5%
Sr
4.00 · 36.4%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-21.4698
eV
Raw total energy
-21.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Na SrCu Sr

Computed at

2023-06-22 04:57:42.414434

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: agm005683046).

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 agm005683046
data_agm005683046
_cell_length_a     4.10804
_cell_length_b     9.27174
_cell_length_c     11.06159
_cell_angle_alpha  96.46518
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.64165
_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
  Na1 Na 0.00000 0.53742 0.32364 1.00000
  Na2 Na 0.00000 0.17969 0.13701 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.82031 0.86299 1.00000
  Na5 Na 0.00000 0.46258 0.67636 1.00000
  Sr1 Sr 0.50000 0.79651 0.55438 1.00000
  Sr2 Sr 0.50000 0.16016 0.82022 1.00000
  Sr3 Sr 0.50000 0.20349 0.44562 1.00000
  Sr4 Sr 0.50000 0.83984 0.17978 1.00000
  Cu1 Cu 0.00000 0.05358 0.60987 1.00000
  Cu2 Cu 0.00000 0.94642 0.39013 1.00000
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