NaSr7Cu8(SeF)8

Alexandria ALEX

Alex-ID: agm011101596 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

NaSr7Cu8(SeF)8

Alex-ID

agm011101596

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

593.79

Å³

Cell a

8.1374

Cell b

8.1374

Cell c

8.9673

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr7Cu8(SeF)8

1.00 · 3.1%

7.00 · 21.9%

8.00 · 25.0%

Energy & Stability

Energy above hull

0.0049

eV/atom

Formation energy

-2.0676

eV/atom

Corrected total energy

-151.8783

Raw total energy

-151.8783

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.3332

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB7C8D8E8_1_spg99

Decomposition

Na3(CuSe)4 Cu3Se2 SrSe SrF2 Cu

Computed at

2024-07-21 08:47:37.085474

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: agm011101596).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011101596
data_agm011101596
_cell_length_a     8.13741
_cell_length_b     8.13741
_cell_length_c     8.96734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.79467
_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 0.50000 0.50000 0.95625 1.00000
  Sr1 Sr 0.74873 0.25127 0.67727 1.00000
  Sr2 Sr 0.00000 0.50000 0.99309 1.00000
  Sr3 Sr 0.00000 0.00000 0.99824 1.00000
  Sr4 Sr 0.25127 0.25127 0.67727 1.00000
  Sr5 Sr 0.25127 0.74873 0.67727 1.00000
  Sr6 Sr 0.50000 0.00000 0.99309 1.00000
  Sr7 Sr 0.74873 0.74873 0.67727 1.00000
  Cu1 Cu 0.24615 0.00000 0.33216 1.00000
  Cu2 Cu 0.00000 0.75385 0.33216 1.00000
  Cu3 Cu 0.50000 0.25054 0.33233 1.00000
  Cu4 Cu 0.00000 0.24615 0.33216 1.00000
  Cu5 Cu 0.74946 0.50000 0.33233 1.00000
  Cu6 Cu 0.25054 0.50000 0.33233 1.00000
  Cu7 Cu 0.75385 0.00000 0.33216 1.00000
  Cu8 Cu 0.50000 0.74946 0.33233 1.00000
  Se1 Se 0.25049 0.25049 0.16859 1.00000
  Se2 Se 0.50000 0.50000 0.49859 1.00000
  Se3 Se 0.74951 0.74951 0.16859 1.00000
  Se4 Se 0.50000 0.00000 0.49802 1.00000
  Se5 Se 0.00000 0.00000 0.50395 1.00000
  Se6 Se 0.00000 0.50000 0.49802 1.00000
  Se7 Se 0.25049 0.74951 0.16859 1.00000
  Se8 Se 0.74951 0.25049 0.16859 1.00000
  F1 F 0.00000 0.24797 0.83581 1.00000
  F2 F 0.24519 0.50000 0.82956 1.00000
  F3 F 0.75481 0.50000 0.82956 1.00000
  F4 F 0.50000 0.24519 0.82956 1.00000
  F5 F 0.00000 0.75203 0.83581 1.00000
  F6 F 0.75203 0.00000 0.83581 1.00000
  F7 F 0.50000 0.75481 0.82956 1.00000
  F8 F 0.24797 0.00000 0.83581 1.00000

Get direct link