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HEAS Data Platform · Materials Science Database

Sm3Y2(FeO4)3

Alexandria ALEX

Alex-ID: agm020011599 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sm3Y2(FeO4)3
Alex-ID
agm020011599
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,116.52
ų
Cell a
11.3196
Å
Cell b
11.3196
Å
Cell c
11.3196
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y2(FeO4)3
Sm
12.00 · 15.0%
Y
8.00 · 10.0%
Fe
12.00 · 15.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-3.1563
eV/atom
Corrected total energy
-700.4352
eV
Raw total energy
-633.9293
eV

Electronic Structure

Indirect band gap
2.2314
eV
Direct band gap
2.2314
eV
DOS at Fermi level
0.0000
Total magnetisation
59.9822
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

SmFeO3 Y2O3

Computed at

2024-10-30 22:06:23.728220

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: agm020011599).

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 agm020011599
data_agm020011599
_cell_length_a     11.31956
_cell_length_b     11.31956
_cell_length_c     11.31956
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1116.52050
_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
  Sm1 Sm 0.12500 0.25000 0.37500 1.00000
  Sm2 Sm 0.87500 0.75000 0.62500 1.00000
  Sm3 Sm 0.37500 0.75000 0.12500 1.00000
  Sm4 Sm 0.37500 0.12500 0.25000 1.00000
  Sm5 Sm 0.12500 0.37500 0.75000 1.00000
  Sm6 Sm 0.62500 0.25000 0.87500 1.00000
  Sm7 Sm 0.62500 0.87500 0.75000 1.00000
  Sm8 Sm 0.87500 0.62500 0.25000 1.00000
  Sm9 Sm 0.25000 0.37500 0.12500 1.00000
  Sm10 Sm 0.75000 0.62500 0.87500 1.00000
  Sm11 Sm 0.75000 0.12500 0.37500 1.00000
  Sm12 Sm 0.25000 0.87500 0.62500 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.00000 0.50000 0.50000 1.00000
  Y6 Y 0.50000 0.50000 0.50000 1.00000
  Y7 Y 0.50000 0.00000 0.00000 1.00000
  Y8 Y 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.37500 0.25000 0.62500 1.00000
  Fe2 Fe 0.62500 0.75000 0.37500 1.00000
  Fe3 Fe 0.12500 0.75000 0.87500 1.00000
  Fe4 Fe 0.62500 0.37500 0.25000 1.00000
  Fe5 Fe 0.37500 0.62500 0.75000 1.00000
  Fe6 Fe 0.87500 0.25000 0.12500 1.00000
  Fe7 Fe 0.87500 0.12500 0.75000 1.00000
  Fe8 Fe 0.12500 0.87500 0.25000 1.00000
  Fe9 Fe 0.25000 0.62500 0.37500 1.00000
  Fe10 Fe 0.75000 0.37500 0.62500 1.00000
  Fe11 Fe 0.75000 0.87500 0.12500 1.00000
  Fe12 Fe 0.25000 0.12500 0.87500 1.00000
  O1 O 0.27991 0.46716 0.36926 1.00000
  O2 O 0.72009 0.53284 0.63074 1.00000
  O3 O 0.22009 0.58935 0.18726 1.00000
  O4 O 0.59790 0.91065 0.13074 1.00000
  O5 O 0.36926 0.27991 0.46716 1.00000
  O6 O 0.27991 0.31274 0.91065 1.00000
  O7 O 0.77991 0.41065 0.81274 1.00000
  O8 O 0.40210 0.08935 0.86926 1.00000
  O9 O 0.63074 0.72009 0.53284 1.00000
  O10 O 0.72009 0.68726 0.08935 1.00000
  O11 O 0.90210 0.03284 0.31274 1.00000
  O12 O 0.18726 0.22009 0.58935 1.00000
  O13 O 0.22009 0.13074 0.03284 1.00000
  O14 O 0.09790 0.96716 0.68726 1.00000
  O15 O 0.81274 0.77991 0.41065 1.00000
  O16 O 0.77991 0.86926 0.96716 1.00000
  O17 O 0.13074 0.59790 0.91065 1.00000
  O18 O 0.59790 0.18726 0.46716 1.00000
  O19 O 0.86926 0.40210 0.08935 1.00000
  O20 O 0.40210 0.81274 0.53284 1.00000
  O21 O 0.31274 0.90210 0.03284 1.00000
  O22 O 0.90210 0.36926 0.58935 1.00000
  O23 O 0.68726 0.09790 0.96716 1.00000
  O24 O 0.09790 0.63074 0.41065 1.00000
  O25 O 0.46716 0.36926 0.27991 1.00000
  O26 O 0.36926 0.58935 0.90210 1.00000
  O27 O 0.53284 0.63074 0.72009 1.00000
  O28 O 0.63074 0.41065 0.09790 1.00000
  O29 O 0.91065 0.13074 0.59790 1.00000
  O30 O 0.13074 0.03284 0.22009 1.00000
  O31 O 0.08935 0.86926 0.40210 1.00000
  O32 O 0.86926 0.96716 0.77991 1.00000
  O33 O 0.03284 0.31274 0.90210 1.00000
  O34 O 0.31274 0.91065 0.27991 1.00000
  O35 O 0.96716 0.68726 0.09790 1.00000
  O36 O 0.68726 0.08935 0.72009 1.00000
  O37 O 0.58935 0.18726 0.22009 1.00000
  O38 O 0.18726 0.46716 0.59790 1.00000
  O39 O 0.41065 0.81274 0.77991 1.00000
  O40 O 0.81274 0.53284 0.40210 1.00000
  O41 O 0.91065 0.27991 0.31274 1.00000
  O42 O 0.08935 0.72009 0.68726 1.00000
  O43 O 0.03284 0.22009 0.13074 1.00000
  O44 O 0.96716 0.77991 0.86926 1.00000
  O45 O 0.58935 0.90210 0.36926 1.00000
  O46 O 0.41065 0.09790 0.63074 1.00000
  O47 O 0.46716 0.59790 0.18726 1.00000
  O48 O 0.53284 0.40210 0.81274 1.00000
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