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SrErFeRhO6

Alexandria ALEX

Alex-ID: agm011612909 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
SrErFeRhO6
Alex-ID
agm011612909
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
240.75
ų
Cell a
5.6678
Å
Cell b
5.4584
Å
Cell c
9.4858
Å
α angle
55.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrErFeRhO6
Sr
2.00 · 10.0%
Er
2.00 · 10.0%
Fe
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.4863
eV/atom
Corrected total energy
-153.3581
eV
Raw total energy
-139.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.1065
Total magnetisation
12.0658
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr2Fe2O5 Sr2Rh3O8 ErFeO3 Er2O3

Computed at

2024-04-23 12:37:26.016049

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: agm011612909).

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 agm011612909
data_agm011612909
_cell_length_a     5.66781
_cell_length_b     5.45841
_cell_length_c     9.48583
_cell_angle_alpha  55.12059
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.74605
_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 0.20497 0.75822 0.75046 1.00000
  Sr2 Sr 0.79503 0.75822 0.25046 1.00000
  Er1 Er 0.68335 0.22586 0.74947 1.00000
  Er2 Er 0.31665 0.22586 0.24947 1.00000
  Fe1 Fe 0.24338 0.49975 0.49909 1.00000
  Fe2 Fe 0.75662 0.49975 0.99909 1.00000
  Rh1 Rh 0.75181 0.99882 0.50094 1.00000
  Rh2 Rh 0.24819 0.99882 0.00094 1.00000
  O1 O 0.23097 0.62904 0.25085 1.00000
  O2 O 0.76903 0.62904 0.75085 1.00000
  O3 O 0.94360 0.86702 0.94452 1.00000
  O4 O 0.05640 0.86702 0.44452 1.00000
  O5 O 0.94383 0.25548 0.55573 1.00000
  O6 O 0.05617 0.25548 0.05573 1.00000
  O7 O 0.47593 0.77058 0.95056 1.00000
  O8 O 0.52407 0.77058 0.45056 1.00000
  O9 O 0.47316 0.17095 0.54881 1.00000
  O10 O 0.52684 0.17095 0.04881 1.00000
  O11 O 0.70928 0.32430 0.24956 1.00000
  O12 O 0.29072 0.32430 0.74956 1.00000
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