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Sm2FeAs2O

Alexandria ALEX

Alex-ID: agm005256550 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm2FeAs2O
Alex-ID
agm005256550
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.37
ų
Cell a
3.2792
Å
Cell b
3.2792
Å
Cell c
15.0997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2FeAs2O
Sm
2.00 · 33.3%
Fe
1.00 · 16.7%
As
2.00 · 33.3%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
1.5317
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-33.7562
eV
Raw total energy
-30.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.3050
Total magnetisation
3.7389
μB

Additional Information

Prototype ID

ABC2D2_483_spg123

Decomposition

SmAs FeAs Sm2O3 Fe

Computed at

2023-04-20 21:53:21.862949

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: agm005256550).

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 agm005256550
data_agm005256550
_cell_length_a     3.27919
_cell_length_b     3.27919
_cell_length_c     15.09970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.36834
_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 0.50000 0.50000 0.63739 1.00000
  Sm2 Sm 0.50000 0.50000 0.36261 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.16324 1.00000
  As2 As 0.50000 0.50000 0.83676 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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