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Sr3Nd2YMn2(CuO7)2

Alexandria ALEX

Alex-ID: agm010440422 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr3Nd2YMn2(CuO7)2
Alex-ID
agm010440422
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
307.55
ų
Cell a
3.8531
Å
Cell b
3.8531
Å
Cell c
20.7157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Nd2YMn2(CuO7)2
Sr
3.00 · 12.5%
Nd
2.00 · 8.3%
Y
1.00 · 4.2%
Mn
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-2.6523
eV/atom
Corrected total energy
-180.8053
eV
Raw total energy
-167.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.5868
Total magnetisation
6.4845
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

Sr(CuO2)2 Nd(CuO2)2 Sr7Mn4O15 SrNd2Mn3O9 Nd2O3 Y2O3

Computed at

2024-05-04 21:26:49.175624

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: agm010440422).

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 agm010440422
data_agm010440422
_cell_length_a     3.85307
_cell_length_b     3.85307
_cell_length_c     20.71566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.54754
_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 0.50000 0.50000 0.74782 1.00000
  Sr2 Sr 0.00000 0.00000 0.24145 1.00000
  Sr3 Sr 0.50000 0.50000 0.56625 1.00000
  Nd1 Nd 0.00000 0.00000 0.43519 1.00000
  Nd2 Nd 0.50000 0.50000 0.93899 1.00000
  Y1 Y 0.00000 0.00000 0.06107 1.00000
  Mn1 Mn 0.00000 0.00000 0.65118 1.00000
  Mn2 Mn 0.50000 0.50000 0.34829 1.00000
  Cu1 Cu 0.00000 0.00000 0.84107 1.00000
  Cu2 Cu 0.50000 0.50000 0.15469 1.00000
  O1 O 0.00000 0.00000 0.74226 1.00000
  O2 O 0.50000 0.50000 0.25835 1.00000
  O3 O 0.50000 0.00000 0.64881 1.00000
  O4 O 0.00000 0.50000 0.64881 1.00000
  O5 O 0.00000 0.50000 0.35738 1.00000
  O6 O 0.50000 0.00000 0.35738 1.00000
  O7 O 0.00000 0.00000 0.54657 1.00000
  O8 O 0.50000 0.50000 0.44706 1.00000
  O9 O 0.50000 0.00000 0.00393 1.00000
  O10 O 0.00000 0.50000 0.00393 1.00000
  O11 O 0.50000 0.00000 0.85597 1.00000
  O12 O 0.00000 0.50000 0.85597 1.00000
  O13 O 0.00000 0.50000 0.14379 1.00000
  O14 O 0.50000 0.00000 0.14379 1.00000
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