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SmMnO3

Alexandria ALEX

Alex-ID: agm005229800 · Space group: Pnma (#62)

Basic Information

Formula
SmMnO3
Alex-ID
agm005229800
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
244.07
ų
Cell a
5.4218
Å
Cell b
5.9293
Å
Cell c
7.5924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMnO3
Sm
4.00 · 20.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9888
eV/atom
Corrected total energy
-174.8467
eV
Raw total energy
-159.6958
eV

Electronic Structure

Indirect band gap
0.3347
eV
Direct band gap
0.3493
eV
DOS at Fermi level
0.1280
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

SmMnO3

Computed at

2022-12-12 12:13:58.416072

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: agm005229800).

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 agm005229800
data_agm005229800
_cell_length_a     5.42178
_cell_length_b     5.92926
_cell_length_c     7.59239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.07339
_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 0.01735 0.92161 0.75000 1.00000
  Sm2 Sm 0.51735 0.57839 0.25000 1.00000
  Sm3 Sm 0.48265 0.42161 0.75000 1.00000
  Sm4 Sm 0.98265 0.07839 0.25000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.70693 0.32176 0.44865 1.00000
  O2 O 0.20693 0.17824 0.55135 1.00000
  O3 O 0.79307 0.82176 0.05135 1.00000
  O4 O 0.29307 0.67824 0.94865 1.00000
  O5 O 0.29307 0.67824 0.55135 1.00000
  O6 O 0.79307 0.82176 0.44865 1.00000
  O7 O 0.20693 0.17824 0.94865 1.00000
  O8 O 0.70693 0.32176 0.05135 1.00000
  O9 O 0.10553 0.46714 0.25000 1.00000
  O10 O 0.60553 0.03286 0.75000 1.00000
  O11 O 0.39447 0.96714 0.25000 1.00000
  O12 O 0.89447 0.53286 0.75000 1.00000
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