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Sr8Cu4Se

Alexandria ALEX

Alex-ID: agm097961676 · Space group: Pm (#6)

Basic Information

Formula
Sr8Cu4Se
Alex-ID
agm097961676
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
448.70
ų
Cell a
4.2031
Å
Cell b
11.4483
Å
Cell c
10.3313
Å
α angle
64.50
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Cu4Se
Sr
8.00 · 61.5%
Cu
4.00 · 30.8%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-35.6827
eV
Raw total energy
-35.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
8.7767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

SrCu Sr SrSe

Computed at

2025-06-14 01:37:27

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: agm097961676).

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 agm097961676
data_agm097961676
_cell_length_a     4.20312
_cell_length_b     11.44830
_cell_length_c     10.33131
_cell_angle_alpha  64.49965
_cell_angle_beta   89.99479
_cell_angle_gamma  90.01996
_cell_volume       448.69865
_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 0.65347 0.26293 0.98994 1.00000
  Sr2 Sr 0.15448 0.74321 0.28789 1.00000
  Sr3 Sr 0.65348 0.65037 0.66508 1.00000
  Sr4 Sr 0.65318 0.04258 0.74262 1.00000
  Sr5 Sr 0.65596 0.00116 0.38575 1.00000
  Sr6 Sr 0.15449 0.36310 0.27515 1.00000
  Sr7 Sr 0.15368 0.36995 0.64183 1.00000
  Sr8 Sr 0.65484 0.67733 0.00110 1.00000
  Cu1 Cu 0.15274 0.07889 0.94489 1.00000
  Cu2 Cu 0.15306 0.50052 0.91746 1.00000
  Cu3 Cu 0.65338 0.51112 0.38926 1.00000
  Cu4 Cu 0.15287 0.85717 0.66875 1.00000
  Se1 Se 0.65437 0.94168 0.09029 1.00000
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