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Sr3Sm2YCr2(CuO7)2

Alexandria ALEX

Alex-ID: agm010397231 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr3Sm2YCr2(CuO7)2
Alex-ID
agm010397231
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
305.52
ų
Cell a
3.8507
Å
Cell b
3.8507
Å
Cell c
20.6048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sm2YCr2(CuO7)2
Sr
3.00 · 12.5%
Sm
2.00 · 8.3%
Y
1.00 · 4.2%
Cr
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-2.6867
eV/atom
Corrected total energy
-182.4400
eV
Raw total energy
-168.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2180
Total magnetisation
4.0234
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

SmCrO3 SrCuO2 SrCrO4 Sm2O3 Y2O3

Computed at

2024-06-24 11:36:06.163075

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: agm010397231).

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 agm010397231
data_agm010397231
_cell_length_a     3.85067
_cell_length_b     3.85067
_cell_length_c     20.60484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.52121
_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 0.75414 1.00000
  Sr2 Sr 0.50000 0.50000 0.23880 1.00000
  Sr3 Sr 0.00000 0.00000 0.56545 1.00000
  Sm1 Sm 0.50000 0.50000 0.43397 1.00000
  Sm2 Sm 0.00000 0.00000 0.94011 1.00000
  Y1 Y 0.50000 0.50000 0.05894 1.00000
  Cr1 Cr 0.50000 0.50000 0.65108 1.00000
  Cr2 Cr 0.00000 0.00000 0.34934 1.00000
  Cu1 Cu 0.50000 0.50000 0.84499 1.00000
  Cu2 Cu 0.00000 0.00000 0.15198 1.00000
  O1 O 0.50000 0.50000 0.74103 1.00000
  O2 O 0.00000 0.00000 0.25902 1.00000
  O3 O 0.00000 0.50000 0.64842 1.00000
  O4 O 0.50000 0.00000 0.64842 1.00000
  O5 O 0.50000 0.00000 0.35875 1.00000
  O6 O 0.00000 0.50000 0.35875 1.00000
  O7 O 0.50000 0.50000 0.54623 1.00000
  O8 O 0.00000 0.00000 0.44851 1.00000
  O9 O 0.00000 0.50000 0.00193 1.00000
  O10 O 0.50000 0.00000 0.00193 1.00000
  O11 O 0.00000 0.50000 0.85589 1.00000
  O12 O 0.50000 0.00000 0.85589 1.00000
  O13 O 0.50000 0.00000 0.14322 1.00000
  O14 O 0.00000 0.50000 0.14322 1.00000
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