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Ba2SrCa2ThSc2(CuO7)2

Alexandria ALEX

Alex-ID: agm010291246 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ba2SrCa2ThSc2(CuO7)2
Alex-ID
agm010291246
Elements
7
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
340.05
ų
Cell a
4.0358
Å
Cell b
4.0358
Å
Cell c
20.8779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrCa2ThSc2(CuO7)2
Ba
2.00 · 8.3%
Sr
1.00 · 4.2%
Ca
2.00 · 8.3%
Th
1.00 · 4.2%
Sc
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-2.8007
eV/atom
Corrected total energy
-174.5752
eV
Raw total energy
-164.7431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
15.8039
Total magnetisation
3.6553
μB

Additional Information

Prototype ID

ABC2D2E2F2G14_0_spg99

Decomposition

BaSc2O4 Ba(CuO2)2 Ba3SrO8 SrSc2O4 CaO ThO2

Computed at

2024-07-04 05:19:49.436825

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: agm010291246).

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 agm010291246
data_agm010291246
_cell_length_a     4.03581
_cell_length_b     4.03581
_cell_length_c     20.87789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.05470
_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
  Ba1 Ba 0.50000 0.50000 0.75516 1.00000
  Ba2 Ba 0.00000 0.00000 0.24789 1.00000
  Sr1 Sr 0.50000 0.50000 0.56475 1.00000
  Ca1 Ca 0.00000 0.00000 0.43274 1.00000
  Ca2 Ca 0.50000 0.50000 0.93680 1.00000
  Th1 Th 0.00000 0.00000 0.05634 1.00000
  Sc1 Sc 0.00000 0.00000 0.64683 1.00000
  Sc2 Sc 0.50000 0.50000 0.35287 1.00000
  Cu1 Cu 0.00000 0.00000 0.84488 1.00000
  Cu2 Cu 0.50000 0.50000 0.15538 1.00000
  O1 O 0.00000 0.00000 0.75315 1.00000
  O2 O 0.50000 0.50000 0.24841 1.00000
  O3 O 0.50000 0.00000 0.64841 1.00000
  O4 O 0.00000 0.50000 0.64841 1.00000
  O5 O 0.00000 0.50000 0.35589 1.00000
  O6 O 0.50000 0.00000 0.35589 1.00000
  O7 O 0.00000 0.00000 0.54418 1.00000
  O8 O 0.50000 0.50000 0.45154 1.00000
  O9 O 0.50000 0.00000 0.00267 1.00000
  O10 O 0.00000 0.50000 0.00267 1.00000
  O11 O 0.50000 0.00000 0.85886 1.00000
  O12 O 0.00000 0.50000 0.85886 1.00000
  O13 O 0.00000 0.50000 0.13871 1.00000
  O14 O 0.50000 0.00000 0.13871 1.00000
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