Sr3NdDy2(Cu3O7)2

Alexandria ALEX

Alex-ID: agm010869985 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula

Sr3NdDy2(Cu3O7)2

Alex-ID

agm010869985

Elements

Sites

Space group

Fmm2 (#42)

Crystal system

orthorhombic

Volume

334.39

Å³

Cell a

12.1314

Cell b

12.0802

Cell c

5.3975

α angle

77.65

β angle

76.59

γ angle

25.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3NdDy2(Cu3O7)2

3.00 · 11.5%

1.00 · 3.8%

2.00 · 7.7%

6.00 · 23.1%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0474

eV/atom

Formation energy

-2.2850

eV/atom

Corrected total energy

-172.8335

Raw total energy

-163.0014

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.8793

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3D6E14_0_spg42

Decomposition

Nd(CuO2)2 SrCuO2 Dy2O3 CuO

Computed at

2024-06-05 06:26:21.650794

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: agm010869985).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010869985
data_agm010869985
_cell_length_a     12.13136
_cell_length_b     12.08019
_cell_length_c     5.39749
_cell_angle_alpha  77.64889
_cell_angle_beta   76.58979
_cell_angle_gamma  25.76132
_cell_volume       334.38873
_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 0.58627 0.58627 0.41373 1.00000
  Sr2 Sr 0.09535 0.09535 0.90465 1.00000
  Sr3 Sr 0.90476 0.90476 0.09524 1.00000
  Nd1 Nd 0.40936 0.40936 0.59064 1.00000
  Dy1 Dy 0.25072 0.25072 0.74928 1.00000
  Dy2 Dy 0.74482 0.74482 0.25518 1.00000
  Cu1 Cu 0.99934 0.99934 0.50066 1.00000
  Cu2 Cu 0.49934 0.49934 0.00066 1.00000
  Cu3 Cu 0.67628 0.67628 0.82372 1.00000
  Cu4 Cu 0.17628 0.17628 0.32372 1.00000
  Cu5 Cu 0.82252 0.82252 0.67748 1.00000
  Cu6 Cu 0.32252 0.32252 0.17748 1.00000
  O1 O 0.58065 0.58065 0.91935 1.00000
  O2 O 0.08065 0.08065 0.41935 1.00000
  O3 O 0.91800 0.91800 0.58200 1.00000
  O4 O 0.41800 0.41800 0.08200 1.00000
  O5 O 0.44922 0.93519 0.06481 1.00000
  O6 O 0.93519 0.44922 0.55078 1.00000
  O7 O 0.42170 0.94714 0.57830 1.00000
  O8 O 0.94714 0.42170 0.05286 1.00000
  O9 O 0.52621 0.12093 0.87907 1.00000
  O10 O 0.12093 0.52621 0.47379 1.00000
  O11 O 0.59775 0.03030 0.40225 1.00000
  O12 O 0.03030 0.59775 0.96970 1.00000
  O13 O 0.28050 0.70622 0.71950 1.00000
  O14 O 0.70622 0.28050 0.29378 1.00000

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