Sr2Nd(FeO3)3

Alexandria ALEX

Alex-ID: agm011640983 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr2Nd(FeO3)3

Alex-ID

agm011640983

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

718.87

Å³

Cell a

7.8362

Cell b

9.5847

Cell c

11.0552

α angle

106.37

β angle

90.31

γ angle

114.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Nd(FeO3)3

8.00 · 13.3%

4.00 · 6.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0006

eV/atom

Formation energy

-2.5123

eV/atom

Corrected total energy

-463.3897

Raw total energy

-405.3113

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0121

DOS at Fermi level

9.9613

Total magnetisation

51.9494

μB

Additional Information

Prototype ID

AB2C3D9_58_spg2

Decomposition

Sr2Nd(FeO3)3

Computed at

2024-11-02 20:24:02.101710

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: agm011640983).

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 agm011640983
data_agm011640983
_cell_length_a     7.83623
_cell_length_b     9.58467
_cell_length_c     11.05518
_cell_angle_alpha  106.37344
_cell_angle_beta   90.30979
_cell_angle_gamma  114.32785
_cell_volume       718.86587
_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 0.57683 0.16355 0.41144 1.00000
  Sr2 Sr 0.24523 0.49199 0.74495 1.00000
  Sr3 Sr 0.91045 0.82858 0.07765 1.00000
  Sr4 Sr 0.08955 0.17142 0.92235 1.00000
  Sr5 Sr 0.75477 0.50801 0.25505 1.00000
  Sr6 Sr 0.42317 0.83645 0.58856 1.00000
  Sr7 Sr 0.74276 0.49558 0.74527 1.00000
  Sr8 Sr 0.25724 0.50442 0.25473 1.00000
  Nd1 Nd 0.40278 0.82505 0.07681 1.00000
  Nd2 Nd 0.06961 0.16479 0.41348 1.00000
  Nd3 Nd 0.93039 0.83521 0.58652 1.00000
  Nd4 Nd 0.59722 0.17495 0.92319 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.66573 0.83335 0.33280 1.00000
  Fe3 Fe 0.33427 0.16665 0.66720 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.16643 0.83381 0.83372 1.00000
  Fe6 Fe 0.83357 0.16619 0.16628 1.00000
  Fe7 Fe 0.50000 0.50000 0.00000 1.00000
  Fe8 Fe 0.16766 0.83428 0.33433 1.00000
  Fe9 Fe 0.83234 0.16572 0.66567 1.00000
  Fe10 Fe 0.66697 0.83301 0.83135 1.00000
  Fe11 Fe 0.33303 0.16699 0.16865 1.00000
  Fe12 Fe 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75267 0.50515 0.98142 1.00000
  O2 O 0.42221 0.84528 0.30786 1.00000
  O3 O 0.08390 0.16798 0.63915 1.00000
  O4 O 0.43704 0.87440 0.83813 1.00000
  O5 O 0.09648 0.19213 0.16786 1.00000
  O6 O 0.76730 0.53452 0.50398 1.00000
  O7 O 0.57779 0.15472 0.69214 1.00000
  O8 O 0.24733 0.49485 0.01858 1.00000
  O9 O 0.91610 0.83202 0.36085 1.00000
  O10 O 0.90352 0.80787 0.83214 1.00000
  O11 O 0.56296 0.12560 0.16187 1.00000
  O12 O 0.23270 0.46548 0.49602 1.00000
  O13 O 0.76305 0.02004 0.98882 1.00000
  O14 O 0.43891 0.34825 0.32584 1.00000
  O15 O 0.09993 0.68636 0.65805 1.00000
  O16 O 0.41077 0.34440 0.82686 1.00000
  O17 O 0.08832 0.68912 0.15743 1.00000
  O18 O 0.75265 0.02077 0.48851 1.00000
  O19 O 0.56109 0.65175 0.67416 1.00000
  O20 O 0.23695 0.97996 0.01118 1.00000
  O21 O 0.90007 0.31364 0.34195 1.00000
  O22 O 0.91168 0.31088 0.84257 1.00000
  O23 O 0.58923 0.65560 0.17314 1.00000
  O24 O 0.24735 0.97923 0.51149 1.00000
  O25 O 0.44028 0.31186 0.06445 1.00000
  O26 O 0.09759 0.65304 0.40254 1.00000
  O27 O 0.77409 0.97752 0.72582 1.00000
  O28 O 0.90241 0.34696 0.59746 1.00000
  O29 O 0.55972 0.68814 0.93555 1.00000
  O30 O 0.22591 0.02248 0.27418 1.00000
  O31 O 0.42852 0.31518 0.56714 1.00000
  O32 O 0.11575 0.65800 0.90666 1.00000
  O33 O 0.77873 0.98927 0.23840 1.00000
  O34 O 0.88425 0.34200 0.09334 1.00000
  O35 O 0.57148 0.68482 0.43286 1.00000
  O36 O 0.22127 0.01073 0.76160 1.00000

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