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SrAc2(CuO3)2

Alexandria ALEX

Alex-ID: agm004570867 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrAc2(CuO3)2
Alex-ID
agm004570867
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.92
ų
Cell a
5.9684
Å
Cell b
5.9684
Å
Cell c
7.1403
Å
α angle
65.30
°
β angle
65.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2(CuO3)2
Sr
1.00 · 9.1%
Ac
2.00 · 18.2%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2987
eV/atom
Formation energy
-2.3336
eV/atom
Corrected total energy
-73.6453
eV
Raw total energy
-69.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1125
eV
DOS at Fermi level
4.0461
Total magnetisation
2.0513
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ac4CuO7 SrCuO2 Ac(CuO2)2 AcCuO2

Computed at

2022-06-24 12:39:59.012746

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: agm004570867).

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 agm004570867
data_agm004570867
_cell_length_a     5.96835
_cell_length_b     5.96835
_cell_length_c     7.14032
_cell_angle_alpha  65.29585
_cell_angle_beta   65.29585
_cell_angle_gamma  60.00000
_cell_volume       192.92382
_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 0.00000 0.00000 1.00000
  Ac1 Ac 0.79996 0.79996 0.60012 1.00000
  Ac2 Ac 0.20004 0.20004 0.39988 1.00000
  Cu1 Cu 0.42919 0.42919 0.71244 1.00000
  Cu2 Cu 0.57081 0.57081 0.28756 1.00000
  O1 O 0.74460 0.74460 0.30407 1.00000
  O2 O 0.20673 0.74460 0.30407 1.00000
  O3 O 0.74460 0.20673 0.30407 1.00000
  O4 O 0.25540 0.79327 0.69593 1.00000
  O5 O 0.79327 0.25540 0.69593 1.00000
  O6 O 0.25540 0.25540 0.69593 1.00000
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