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Sr4CaLaFe2(Ni2O7)2

Alexandria ALEX

Alex-ID: agm010407586 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Sr4CaLaFe2(Ni2O7)2
Alex-ID
agm010407586
Elements
6
Sites
26
Space group
C2 (#5)
Crystal system
monoclinic
Volume
357.06
ų
Cell a
12.0464
Å
Cell b
12.0464
Å
Cell c
5.6522
Å
α angle
76.61
°
β angle
103.39
°
γ angle
153.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaLaFe2(Ni2O7)2
Sr
4.00 · 15.4%
Ca
1.00 · 3.8%
La
1.00 · 3.8%
Fe
2.00 · 7.7%
Ni
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-2.2329
eV/atom
Corrected total energy
-181.2193
eV
Raw total energy
-157.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
1.2373
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

ABC2D4E4F14_1_spg5

Decomposition

Sr2FeO4 Sr12Fe8O25 SrO CaO La2O3 NiO

Computed at

2025-01-22 23:47:23

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: agm010407586).

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 agm010407586
data_agm010407586
_cell_length_a     12.04637
_cell_length_b     12.04637
_cell_length_c     5.65223
_cell_angle_alpha  76.61400
_cell_angle_beta   103.38600
_cell_angle_gamma  153.37256
_cell_volume       357.05879
_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 0.85720 0.15156 0.36422 1.00000
  Sr2 Sr 0.15156 0.85720 0.63578 1.00000
  Sr3 Sr 0.65588 0.35471 0.17065 1.00000
  Sr4 Sr 0.35471 0.65588 0.82935 1.00000
  Ca1 Ca 0.00093 0.00093 0.50000 1.00000
  La1 La 0.50134 0.50134 0.00000 1.00000
  Fe1 Fe 0.29612 0.79610 0.17850 1.00000
  Fe2 Fe 0.79610 0.29612 0.82150 1.00000
  Ni1 Ni 0.41631 0.58464 0.41257 1.00000
  Ni2 Ni 0.58464 0.41631 0.58743 1.00000
  Ni3 Ni 0.08508 0.91625 0.08855 1.00000
  Ni4 Ni 0.91625 0.08508 0.91145 1.00000
  O1 O 0.14366 0.64521 0.86930 1.00000
  O2 O 0.64521 0.14366 0.13070 1.00000
  O3 O 0.68535 0.81851 0.67683 1.00000
  O4 O 0.81851 0.68535 0.32317 1.00000
  O5 O 0.31813 0.18504 0.31876 1.00000
  O6 O 0.18504 0.31813 0.68124 1.00000
  O7 O 0.80664 0.15587 0.77463 1.00000
  O8 O 0.15587 0.80664 0.22537 1.00000
  O9 O 0.65355 0.30484 0.62974 1.00000
  O10 O 0.30484 0.65355 0.37026 1.00000
  O11 O 0.17799 0.32373 0.17165 1.00000
  O12 O 0.32373 0.17799 0.82835 1.00000
  O13 O 0.82237 0.67633 0.82763 1.00000
  O14 O 0.67633 0.82237 0.17237 1.00000
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