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Sr4Cu5As8

Alexandria ALEX

Alex-ID: agm008209451 · Space group: Amm2 (#38)

Basic Information

Formula
Sr4Cu5As8
Alex-ID
agm008209451
Elements
3
Sites
17
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
361.05
ų
Cell a
10.9432
Å
Cell b
10.9432
Å
Cell c
5.8535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Cu5As8
Sr
4.00 · 23.5%
Cu
5.00 · 29.4%
As
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.5437
eV/atom
Corrected total energy
-73.9975
eV
Raw total energy
-73.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C8_5_spg38

Decomposition

SrAs3 SrCuAs Sr(CuAs)2

Computed at

2024-03-11 22:55:36.569382

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: agm008209451).

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 agm008209451
data_agm008209451
_cell_length_a     10.94318
_cell_length_b     10.94318
_cell_length_c     5.85350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.99766
_cell_volume       361.05352
_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 0.62252 0.37748 0.00000 1.00000
  Sr2 Sr 0.12130 0.87870 0.50000 1.00000
  Sr3 Sr 0.87582 0.12418 0.50000 1.00000
  Sr4 Sr 0.37556 0.62444 0.00000 1.00000
  Cu1 Cu 0.50047 0.99971 0.74901 1.00000
  Cu2 Cu 0.00029 0.49953 0.25099 1.00000
  Cu3 Cu 0.00029 0.49953 0.74901 1.00000
  Cu4 Cu 0.50047 0.99971 0.25099 1.00000
  Cu5 Cu 0.44100 0.55900 0.50000 1.00000
  As1 As 0.81536 0.18464 0.00000 1.00000
  As2 As 0.31880 0.68120 0.50000 1.00000
  As3 As 0.68460 0.31540 0.50000 1.00000
  As4 As 0.18555 0.81445 0.00000 1.00000
  As5 As 0.22564 0.22655 0.22530 1.00000
  As6 As 0.77345 0.77436 0.77470 1.00000
  As7 As 0.22564 0.22655 0.77470 1.00000
  As8 As 0.77345 0.77436 0.22530 1.00000
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