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Sr2Nd2MnCuO8

Alexandria ALEX

Alex-ID: agm005244348 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2Nd2MnCuO8
Alex-ID
agm005244348
Elements
5
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.27
ų
Cell a
3.8512
Å
Cell b
3.8512
Å
Cell c
12.6933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd2MnCuO8
Sr
2.00 · 14.3%
Nd
2.00 · 14.3%
Mn
1.00 · 7.1%
Cu
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-2.7789
eV/atom
Corrected total energy
-104.8234
eV
Raw total energy
-97.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0089
Total magnetisation
3.9882
μB

Additional Information

Prototype ID

ABC2D2E8_16_spg123

Decomposition

Nd(CuO2)2 Sr4Mn2CuO9 SrCuO2 SrNd2Mn3O9 Nd2O3

Computed at

2023-05-06 20:10:45.899936

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: agm005244348).

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 agm005244348
data_agm005244348
_cell_length_a     3.85123
_cell_length_b     3.85123
_cell_length_c     12.69333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.26679
_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 0.64385 1.00000
  Sr2 Sr 0.00000 0.00000 0.35615 1.00000
  Nd1 Nd 0.50000 0.50000 0.13779 1.00000
  Nd2 Nd 0.50000 0.50000 0.86221 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.31302 1.00000
  O2 O 0.00000 0.00000 0.84241 1.00000
  O3 O 0.00000 0.00000 0.15759 1.00000
  O4 O 0.50000 0.50000 0.68698 1.00000
  O5 O 0.00000 0.50000 0.50000 1.00000
  O6 O 0.50000 0.00000 0.00000 1.00000
  O7 O 0.50000 0.00000 0.50000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
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