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Sr4CaCeCu4(RhO7)2

Alexandria ALEX

Alex-ID: agm010428682 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr4CaCeCu4(RhO7)2
Alex-ID
agm010428682
Elements
6
Sites
26
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.06
ų
Cell a
5.4745
Å
Cell b
5.4745
Å
Cell c
12.4233
Å
α angle
77.34
°
β angle
77.34
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaCeCu4(RhO7)2
Sr
4.00 · 15.4%
Ca
1.00 · 3.8%
Ce
1.00 · 3.8%
Cu
4.00 · 15.4%
Rh
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-2.0854
eV/atom
Corrected total energy
-169.6708
eV
Raw total energy
-159.8387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.0104
Total magnetisation
4.9342
μB

Additional Information

Prototype ID

ABC2D4E4F14_1_spg5

Decomposition

SrCuO2 CaCu3O4 Sr3CaRhO6 Sr6(RhO3)5 CeO2 Cu

Computed at

2024-07-11 23:44:42.350504

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: agm010428682).

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 agm010428682
data_agm010428682
_cell_length_a     5.47453
_cell_length_b     5.47453
_cell_length_c     12.42330
_cell_angle_alpha  77.33907
_cell_angle_beta   77.33907
_cell_angle_gamma  89.78835
_cell_volume       354.06052
_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 0.14266 0.14266 0.70389 1.00000
  Sr2 Sr 0.35274 0.35274 0.29041 1.00000
  Sr3 Sr 0.64726 0.64726 0.70959 1.00000
  Sr4 Sr 0.85734 0.85734 0.29611 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.06763 0.56690 0.86310 1.00000
  Cu2 Cu 0.43310 0.93237 0.13690 1.00000
  Cu3 Cu 0.56690 0.06763 0.86310 1.00000
  Cu4 Cu 0.93237 0.43310 0.13690 1.00000
  Rh1 Rh 0.29450 0.70550 0.50000 1.00000
  Rh2 Rh 0.70550 0.29450 0.50000 1.00000
  O1 O 0.69221 0.69221 0.12953 1.00000
  O2 O 0.69241 0.18221 0.12762 1.00000
  O3 O 0.32079 0.32079 0.49774 1.00000
  O4 O 0.15784 0.67643 0.66138 1.00000
  O5 O 0.32357 0.84216 0.33862 1.00000
  O6 O 0.81742 0.81742 0.87403 1.00000
  O7 O 0.81779 0.30759 0.87238 1.00000
  O8 O 0.18221 0.69241 0.12762 1.00000
  O9 O 0.18258 0.18258 0.12597 1.00000
  O10 O 0.67643 0.15784 0.66138 1.00000
  O11 O 0.84216 0.32357 0.33862 1.00000
  O12 O 0.67921 0.67921 0.50226 1.00000
  O13 O 0.30759 0.81779 0.87238 1.00000
  O14 O 0.30779 0.30779 0.87047 1.00000
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