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Sr2CuAs2

Alexandria ALEX

Alex-ID: agm003403183 · Space group: C2/m (#12)

Basic Information

Formula
Sr2CuAs2
Alex-ID
agm003403183
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.53
ų
Cell a
4.2889
Å
Cell b
6.1470
Å
Cell c
10.7379
Å
α angle
76.21
°
β angle
78.48
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuAs2
Sr
4.00 · 40.0%
Cu
2.00 · 20.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.8459
eV/atom
Corrected total energy
-42.1348
eV
Raw total energy
-42.1348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1174
eV
DOS at Fermi level
1.0426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

SrCuAs SrAs

Computed at

2022-02-10 07:07:12.261844

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: agm003403183).

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 agm003403183
data_agm003403183
_cell_length_a     4.28889
_cell_length_b     6.14697
_cell_length_c     10.73794
_cell_angle_alpha  76.20653
_cell_angle_beta   78.48016
_cell_angle_gamma  69.58227
_cell_volume       255.53443
_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 0.69481 0.25433 0.35606 1.00000
  Sr2 Sr 0.91222 0.26961 0.90594 1.00000
  Sr3 Sr 0.30519 0.74567 0.64394 1.00000
  Sr4 Sr 0.08778 0.73039 0.09406 1.00000
  Cu1 Cu 0.57678 0.16707 0.67937 1.00000
  Cu2 Cu 0.42322 0.83293 0.32063 1.00000
  As1 As 0.04546 0.31769 0.59139 1.00000
  As2 As 0.65586 0.83299 0.85529 1.00000
  As3 As 0.95454 0.68231 0.40861 1.00000
  As4 As 0.34414 0.16701 0.14471 1.00000
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