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Sr5TbDy3Cu4PbO18

Alexandria ALEX

Alex-ID: agm010342817 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr5TbDy3Cu4PbO18
Alex-ID
agm010342817
Elements
6
Sites
32
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
441.45
ų
Cell a
15.3608
Å
Cell b
15.3608
Å
Cell c
5.4033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5TbDy3Cu4PbO18
Sr
5.00 · 15.6%
Tb
1.00 · 3.1%
Dy
3.00 · 9.4%
Cu
4.00 · 12.5%
Pb
1.00 · 3.1%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-2.6055
eV/atom
Corrected total energy
-219.8638
eV
Raw total energy
-207.2225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.3427
Total magnetisation
2.2944
μB

Additional Information

Prototype ID

ABC3D4E5F18_0_spg38

Decomposition

SrCuO2 Tb11Dy5O24 Sr2PbO4 Sr(CuO2)2 Dy2O3

Computed at

2024-06-24 11:33:05.082866

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: agm010342817).

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 agm010342817
data_agm010342817
_cell_length_a     15.36083
_cell_length_b     15.36083
_cell_length_c     5.40332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.74203
_cell_volume       441.44570
_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 0.91001 0.08999 0.50000 1.00000
  Sr2 Sr 0.41000 0.59000 0.00000 1.00000
  Sr3 Sr 0.58985 0.41015 0.00000 1.00000
  Sr4 Sr 0.09000 0.91000 0.50000 1.00000
  Sr5 Sr 0.99996 0.00004 0.00000 1.00000
  Tb1 Tb 0.71116 0.28884 0.00000 1.00000
  Dy1 Dy 0.28875 0.71125 0.00000 1.00000
  Dy2 Dy 0.78875 0.21125 0.50000 1.00000
  Dy3 Dy 0.21150 0.78850 0.50000 1.00000
  Cu1 Cu 0.85594 0.14406 0.00000 1.00000
  Cu2 Cu 0.35089 0.64911 0.50000 1.00000
  Cu3 Cu 0.64900 0.35100 0.50000 1.00000
  Cu4 Cu 0.14399 0.85601 0.00000 1.00000
  Pb1 Pb 0.49997 0.50003 0.50000 1.00000
  O1 O 0.92176 0.07824 0.00000 1.00000
  O2 O 0.42953 0.57047 0.50000 1.00000
  O3 O 0.57042 0.42958 0.50000 1.00000
  O4 O 0.07816 0.92184 0.00000 1.00000
  O5 O 0.09936 0.40634 0.74716 1.00000
  O6 O 0.59366 0.90064 0.25284 1.00000
  O7 O 0.59366 0.90064 0.74716 1.00000
  O8 O 0.09936 0.40634 0.25284 1.00000
  O9 O 0.40592 0.09909 0.74678 1.00000
  O10 O 0.90091 0.59408 0.25322 1.00000
  O11 O 0.90091 0.59408 0.74678 1.00000
  O12 O 0.40592 0.09909 0.25322 1.00000
  O13 O 0.00071 0.50033 0.74955 1.00000
  O14 O 0.49967 0.99929 0.25045 1.00000
  O15 O 0.49967 0.99929 0.74955 1.00000
  O16 O 0.00071 0.50033 0.25045 1.00000
  O17 O 0.49998 0.50002 0.00000 1.00000
  O18 O 0.99994 0.00006 0.50000 1.00000
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