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Sr2Ca2Mn(RhO4)3

Alexandria ALEX

Alex-ID: agm010747658 · Space group: P1 (#1)

Basic Information

Formula
Sr2Ca2Mn(RhO4)3
Alex-ID
agm010747658
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.83
ų
Cell a
5.4992
Å
Cell b
5.6079
Å
Cell c
7.8092
Å
α angle
89.78
°
β angle
90.03
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca2Mn(RhO4)3
Sr
2.00 · 10.0%
Ca
2.00 · 10.0%
Mn
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-2.1392
eV/atom
Corrected total energy
-140.8899
eV
Raw total energy
-130.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
13.1267
Total magnetisation
5.9491
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Sr7Mn4O15 CaRhO3 Sr2Rh3O8 Ca2Mn3O8

Computed at

2024-04-07 21:01:01

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: agm010747658).

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 agm010747658
data_agm010747658
_cell_length_a     5.49924
_cell_length_b     5.60791
_cell_length_c     7.80923
_cell_angle_alpha  89.77645
_cell_angle_beta   90.02692
_cell_angle_gamma  90.10195
_cell_volume       240.82850
_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 0.98979 0.95820 0.24490 1.00000
  Sr2 Sr 0.49494 0.54015 0.75479 1.00000
  Ca1 Ca 0.51062 0.44543 0.24411 1.00000
  Ca2 Ca 0.01693 0.05737 0.75522 1.00000
  Mn1 Mn 0.00001 0.50148 0.00090 1.00000
  Rh1 Rh 0.49935 0.99804 0.50043 1.00000
  Rh2 Rh 0.99933 0.50180 0.49970 1.00000
  Rh3 Rh 0.49989 0.99807 0.99907 1.00000
  O1 O 0.09153 0.51556 0.24529 1.00000
  O2 O 0.42197 0.03000 0.24927 1.00000
  O3 O 0.93067 0.47134 0.75470 1.00000
  O4 O 0.59804 0.98319 0.75076 1.00000
  O5 O 0.28140 0.28700 0.96103 1.00000
  O6 O 0.19174 0.80372 0.54681 1.00000
  O7 O 0.69239 0.69514 0.45219 1.00000
  O8 O 0.78713 0.22249 0.04040 1.00000
  O9 O 0.70554 0.70021 0.04464 1.00000
  O10 O 0.79577 0.20713 0.45751 1.00000
  O11 O 0.29420 0.29292 0.54412 1.00000
  O12 O 0.19879 0.79075 0.95415 1.00000
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