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Sr2Hf2Sc2Cu2O11

Alexandria ALEX

Alex-ID: agm010144879 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2Hf2Sc2Cu2O11
Alex-ID
agm010144879
Elements
5
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
243.62
ų
Cell a
3.9083
Å
Cell b
3.9083
Å
Cell c
15.9490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf2Sc2Cu2O11
Sr
2.00 · 10.5%
Hf
2.00 · 10.5%
Sc
2.00 · 10.5%
Cu
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.3206
eV/atom
Formation energy
-2.9250
eV/atom
Corrected total energy
-154.3844
eV
Raw total energy
-146.6592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2926
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A2B2C2D2E11_0_spg123

Decomposition

SrHfO3 Sc2O3 CuO

Computed at

2024-06-24 11:32:57.698694

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: agm010144879).

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 agm010144879
data_agm010144879
_cell_length_a     3.90833
_cell_length_b     3.90833
_cell_length_c     15.94903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.62186
_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 0.29034 1.00000
  Sr2 Sr 0.00000 0.00000 0.70966 1.00000
  Hf1 Hf 0.50000 0.50000 0.13066 1.00000
  Hf2 Hf 0.50000 0.50000 0.86934 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.40585 1.00000
  Cu2 Cu 0.50000 0.50000 0.59415 1.00000
  O1 O 0.50000 0.00000 0.10576 1.00000
  O2 O 0.50000 0.00000 0.89424 1.00000
  O3 O 0.00000 0.50000 0.10576 1.00000
  O4 O 0.00000 0.50000 0.89424 1.00000
  O5 O 0.50000 0.00000 0.41572 1.00000
  O6 O 0.50000 0.00000 0.58428 1.00000
  O7 O 0.00000 0.50000 0.41572 1.00000
  O8 O 0.00000 0.50000 0.58428 1.00000
  O9 O 0.50000 0.50000 0.26037 1.00000
  O10 O 0.50000 0.50000 0.73963 1.00000
  O11 O 0.50000 0.50000 0.00000 1.00000
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