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Sr3Cu6As5

Alexandria ALEX

Alex-ID: agm005707003 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr3Cu6As5
Alex-ID
agm005707003
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
540.35
ų
Cell a
4.1478
Å
Cell b
10.4098
Å
Cell c
12.5147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cu6As5
Sr
6.00 · 21.4%
Cu
12.00 · 42.9%
As
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.5028
eV/atom
Corrected total energy
-120.6306
eV
Raw total energy
-120.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

SrCuAs Sr(CuAs)2 Cu

Computed at

2023-06-30 08:31:40.710323

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: agm005707003).

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 agm005707003
data_agm005707003
_cell_length_a     4.14777
_cell_length_b     10.40978
_cell_length_c     12.51466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.34979
_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 0.00000 0.25218 0.66023 1.00000
  Sr2 Sr 0.50000 0.74782 0.16023 1.00000
  Sr3 Sr 0.50000 0.74782 0.83977 1.00000
  Sr4 Sr 0.00000 0.24199 0.00000 1.00000
  Sr5 Sr 0.50000 0.75801 0.50000 1.00000
  Sr6 Sr 0.00000 0.25218 0.33977 1.00000
  Cu1 Cu 0.00000 0.00468 0.82968 1.00000
  Cu2 Cu 0.50000 0.99532 0.67032 1.00000
  Cu3 Cu 0.50000 0.38472 0.82041 1.00000
  Cu4 Cu 0.50000 0.49504 0.00000 1.00000
  Cu5 Cu 0.00000 0.50496 0.50000 1.00000
  Cu6 Cu 0.00000 0.61528 0.67959 1.00000
  Cu7 Cu 0.00000 0.61528 0.32041 1.00000
  Cu8 Cu 0.50000 0.00774 0.00000 1.00000
  Cu9 Cu 0.00000 0.00468 0.17032 1.00000
  Cu10 Cu 0.50000 0.38472 0.17959 1.00000
  Cu11 Cu 0.00000 0.99226 0.50000 1.00000
  Cu12 Cu 0.50000 0.99532 0.32968 1.00000
  As1 As 0.00000 0.50756 0.86539 1.00000
  As2 As 0.00000 0.85751 0.67017 1.00000
  As3 As 0.00000 0.87985 0.00000 1.00000
  As4 As 0.50000 0.49244 0.63461 1.00000
  As5 As 0.50000 0.12015 0.50000 1.00000
  As6 As 0.00000 0.50756 0.13461 1.00000
  As7 As 0.50000 0.49244 0.36539 1.00000
  As8 As 0.00000 0.85751 0.32983 1.00000
  As9 As 0.50000 0.14249 0.82983 1.00000
  As10 As 0.50000 0.14249 0.17017 1.00000
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