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SmIn4O12

Alexandria ALEX

Alex-ID: agm099677166 · Space group: P1 (#1)

Basic Information

Formula
SmIn4O12
Alex-ID
agm099677166
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.51
ų
Cell a
3.7712
Å
Cell b
6.9877
Å
Cell c
8.4044
Å
α angle
104.06
°
β angle
93.12
°
γ angle
88.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmIn4O12
Sm
1.00 · 5.9%
In
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
-1.6283
eV/atom
Corrected total energy
-102.9820
eV
Raw total energy
-94.5545
eV

Electronic Structure

Indirect band gap
0.5583
eV
Direct band gap
0.7218
eV
DOS at Fermi level
-0.1270
Total magnetisation
1.0136
μB

Additional Information

Prototype ID

AB4C12_464_spg1

Decomposition

SmO9 In2O3 SmO2

Computed at

2025-04-21 03:29:03

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: agm099677166).

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 agm099677166
data_agm099677166
_cell_length_a     3.77121
_cell_length_b     6.98765
_cell_length_c     8.40436
_cell_angle_alpha  104.05802
_cell_angle_beta   93.11762
_cell_angle_gamma  88.83691
_cell_volume       214.51446
_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 0.38110 0.85382 0.71653 1.00000
  In1 In 0.93464 0.20339 0.04733 1.00000
  In2 In 0.96766 0.39665 0.71665 1.00000
  In3 In 0.94666 0.73127 0.11473 1.00000
  In4 In 0.49205 0.43067 0.37891 1.00000
  O1 O 0.55009 0.12422 0.46959 1.00000
  O2 O 0.44938 0.90562 0.14779 1.00000
  O3 O 0.44712 0.50100 0.64300 1.00000
  O4 O 0.57991 0.47360 0.11265 1.00000
  O5 O 0.24700 0.45983 0.00880 1.00000
  O6 O 0.87750 0.68956 0.49626 1.00000
  O7 O 0.43643 0.02143 0.02050 1.00000
  O8 O 0.27872 0.10618 0.55990 1.00000
  O9 O 0.91897 0.72673 0.85366 1.00000
  O10 O 0.13256 0.70858 0.37101 1.00000
  O11 O 0.86689 0.12847 0.79455 1.00000
  O12 O 0.99331 0.28899 0.29813 1.00000
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