Sr5SmFe2(Ni2O7)2

Alexandria ALEX

Alex-ID: agm010368337 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Sr5SmFe2(Ni2O7)2

Alex-ID

agm010368337

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

358.50

Å³

Cell a

12.0511

Cell b

12.0511

Cell c

5.6639

α angle

76.54

β angle

76.54

γ angle

26.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5SmFe2(Ni2O7)2

5.00 · 19.2%

1.00 · 3.8%

2.00 · 7.7%

4.00 · 15.4%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0282

eV/atom

Formation energy

-2.2181

eV/atom

Corrected total energy

-180.3169

Raw total energy

-156.3629

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0498

DOS at Fermi level

1.2037

Total magnetisation

17.0000

μB

Additional Information

Prototype ID

AB2C4D5E14_4_spg12

Decomposition

Sr2FeO4 Sr12Fe8O25 SrO Sm2O3 NiO

Computed at

2024-07-24 08:57:34.841877

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: agm010368337).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010368337
data_agm010368337
_cell_length_a     12.05108
_cell_length_b     12.05108
_cell_length_c     5.66393
_cell_angle_alpha  76.53861
_cell_angle_beta   76.53861
_cell_angle_gamma  26.67131
_cell_volume       358.50339
_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 0.15367 0.14240 0.83535 1.00000
  Sr2 Sr 0.85760 0.84633 0.16465 1.00000
  Sr3 Sr 0.35477 0.34525 0.63341 1.00000
  Sr4 Sr 0.65475 0.64523 0.36659 1.00000
  Sr5 Sr 0.00173 0.99827 0.00000 1.00000
  Sm1 Sm 0.50142 0.49858 0.50000 1.00000
  Fe1 Fe 0.79582 0.70412 0.82242 1.00000
  Fe2 Fe 0.29588 0.20418 0.17758 1.00000
  Ni1 Ni 0.58522 0.58362 0.91532 1.00000
  Ni2 Ni 0.41638 0.41478 0.08468 1.00000
  Ni3 Ni 0.91641 0.91465 0.58519 1.00000
  Ni4 Ni 0.08535 0.08359 0.41481 1.00000
  O1 O 0.64495 0.85765 0.12856 1.00000
  O2 O 0.14235 0.35505 0.87144 1.00000
  O3 O 0.81261 0.32233 0.67657 1.00000
  O4 O 0.67767 0.18739 0.32343 1.00000
  O5 O 0.19186 0.67372 0.32779 1.00000
  O6 O 0.32628 0.80814 0.67221 1.00000
  O7 O 0.15723 0.19222 0.37451 1.00000
  O8 O 0.80778 0.84277 0.62549 1.00000
  O9 O 0.30218 0.34890 0.21947 1.00000
  O10 O 0.65110 0.69782 0.78053 1.00000
  O11 O 0.32997 0.81515 0.18460 1.00000
  O12 O 0.18485 0.67003 0.81540 1.00000
  O13 O 0.67059 0.18441 0.81597 1.00000
  O14 O 0.81559 0.32941 0.18403 1.00000

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