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Sr3La2CeCr2(CuO7)2

Alexandria ALEX

Alex-ID: agm010590195 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr3La2CeCr2(CuO7)2
Alex-ID
agm010590195
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
313.61
ų
Cell a
3.8598
Å
Cell b
3.8598
Å
Cell c
21.0504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La2CeCr2(CuO7)2
Sr
3.00 · 12.5%
La
2.00 · 8.3%
Ce
1.00 · 4.2%
Cr
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-2.7773
eV/atom
Corrected total energy
-184.4937
eV
Raw total energy
-170.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
5.9780
Total magnetisation
-0.1382
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

SrCuO2 CeO2 Sr2CeO4 LaCrO3 SrCrO4 La2O3

Computed at

2024-05-15 01:55:15.079085

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: agm010590195).

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 agm010590195
data_agm010590195
_cell_length_a     3.85980
_cell_length_b     3.85980
_cell_length_c     21.05043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.61047
_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 0.74985 1.00000
  Sr2 Sr 0.00000 0.00000 0.24664 1.00000
  Sr3 Sr 0.50000 0.50000 0.56571 1.00000
  La1 La 0.00000 0.00000 0.43693 1.00000
  La2 La 0.50000 0.50000 0.93536 1.00000
  Ce1 Ce 0.00000 0.00000 0.06440 1.00000
  Cr1 Cr 0.00000 0.00000 0.65183 1.00000
  Cr2 Cr 0.50000 0.50000 0.34738 1.00000
  Cu1 Cu 0.00000 0.00000 0.84188 1.00000
  Cu2 Cu 0.50000 0.50000 0.15413 1.00000
  O1 O 0.00000 0.00000 0.74275 1.00000
  O2 O 0.50000 0.50000 0.25579 1.00000
  O3 O 0.50000 0.00000 0.64818 1.00000
  O4 O 0.00000 0.50000 0.64818 1.00000
  O5 O 0.00000 0.50000 0.35435 1.00000
  O6 O 0.50000 0.00000 0.35435 1.00000
  O7 O 0.00000 0.00000 0.54572 1.00000
  O8 O 0.50000 0.50000 0.44765 1.00000
  O9 O 0.50000 0.00000 0.00664 1.00000
  O10 O 0.00000 0.50000 0.00664 1.00000
  O11 O 0.50000 0.00000 0.85763 1.00000
  O12 O 0.00000 0.50000 0.85763 1.00000
  O13 O 0.00000 0.50000 0.14020 1.00000
  O14 O 0.50000 0.00000 0.14020 1.00000
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