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Sr4ThSc(Cu3O7)2

Alexandria ALEX

Alex-ID: agm010793440 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr4ThSc(Cu3O7)2
Alex-ID
agm010793440
Elements
5
Sites
26
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.94
ų
Cell a
5.3955
Å
Cell b
5.3955
Å
Cell c
11.5549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ThSc(Cu3O7)2
Sr
4.00 · 15.4%
Th
1.00 · 3.8%
Sc
1.00 · 3.8%
Cu
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-2.2471
eV/atom
Corrected total energy
-173.3116
eV
Raw total energy
-163.4795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6E14_3_spg65

Decomposition

SrCuO2 Sr(CuO2)2 Sc2O3 ThO2 CuO

Computed at

2024-07-19 11:31:55.544568

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: agm010793440).

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 agm010793440
data_agm010793440
_cell_length_a     5.39553
_cell_length_b     5.39553
_cell_length_c     11.55485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.93229
_cell_volume       335.94114
_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 0.16729 1.00000
  Sr2 Sr 0.50000 0.50000 0.18132 1.00000
  Sr3 Sr 0.00000 0.00000 0.83271 1.00000
  Sr4 Sr 0.50000 0.50000 0.81868 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.34833 1.00000
  Cu2 Cu 0.50000 0.00000 0.34833 1.00000
  Cu3 Cu 0.00000 0.50000 0.65167 1.00000
  Cu4 Cu 0.50000 0.00000 0.65167 1.00000
  Cu5 Cu 0.00000 0.50000 0.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73924 0.73924 0.37595 1.00000
  O2 O 0.26076 0.26076 0.37595 1.00000
  O3 O 0.73924 0.73924 0.62405 1.00000
  O4 O 0.26076 0.26076 0.62405 1.00000
  O5 O 0.75911 0.75911 0.00000 1.00000
  O6 O 0.24089 0.24089 0.00000 1.00000
  O7 O 0.00000 0.50000 0.16331 1.00000
  O8 O 0.50000 0.00000 0.16331 1.00000
  O9 O 0.00000 0.50000 0.83669 1.00000
  O10 O 0.50000 0.00000 0.83669 1.00000
  O11 O 0.25732 0.74268 0.38223 1.00000
  O12 O 0.74268 0.25732 0.38223 1.00000
  O13 O 0.25732 0.74268 0.61777 1.00000
  O14 O 0.74268 0.25732 0.61777 1.00000
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