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Na2Sr7Cu3

Alexandria ALEX

Alex-ID: agm101666271 · Space group: P1 (#1)

Basic Information

Formula
Na2Sr7Cu3
Alex-ID
agm101666271
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
465.94
ų
Cell a
7.1090
Å
Cell b
7.0438
Å
Cell c
11.6778
Å
α angle
70.36
°
β angle
70.54
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr7Cu3
Na
2.00 · 16.7%
Sr
7.00 · 58.3%
Cu
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-26.3894
eV
Raw total energy
-26.3894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Na SrCu Sr

Computed at

2025-05-17 03:38:24

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: agm101666271).

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 agm101666271
data_agm101666271
_cell_length_a     7.10897
_cell_length_b     7.04380
_cell_length_c     11.67776
_cell_angle_alpha  70.35934
_cell_angle_beta   70.54156
_cell_angle_gamma  59.73638
_cell_volume       465.94223
_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 0.23505 0.47029 0.99911 1.00000
  Na2 Na 0.71220 0.88875 0.99254 1.00000
  Sr1 Sr 0.57087 0.26556 0.45151 1.00000
  Sr2 Sr 0.31567 0.00761 0.80139 1.00000
  Sr3 Sr 0.05002 0.73551 0.65558 1.00000
  Sr4 Sr 0.70324 0.38672 0.71660 1.00000
  Sr5 Sr 0.30128 0.98324 0.29479 1.00000
  Sr6 Sr 0.77124 0.31105 0.08456 1.00000
  Sr7 Sr 0.95204 0.63615 0.33267 1.00000
  Cu1 Cu 0.25739 0.81322 0.09366 1.00000
  Cu2 Cu 0.14383 0.17410 0.53903 1.00000
  Cu3 Cu 0.48719 0.82782 0.53855 1.00000
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