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Sm4Fe3Co(AsO)4

Alexandria ALEX

Alex-ID: agm005236291 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
Sm4Fe3Co(AsO)4
Alex-ID
agm005236291
Elements
5
Sites
16
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
293.82
ų
Cell a
5.6658
Å
Cell b
5.6658
Å
Cell c
9.1530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Fe3Co(AsO)4
Sm
4.00 · 25.0%
Fe
3.00 · 18.8%
Co
1.00 · 6.3%
As
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-1.7494
eV/atom
Corrected total energy
-117.8277
eV
Raw total energy
-104.9455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
4.5164
Total magnetisation
13.7363
μB

Additional Information

Prototype ID

AB3C4D4E4_0_spg111

Decomposition

FeAs CoAs SmAs Sm2O3 Fe

Computed at

2023-05-07 09:12:17.527667

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: agm005236291).

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 agm005236291
data_agm005236291
_cell_length_a     5.66577
_cell_length_b     5.66577
_cell_length_c     9.15305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.82150
_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 0.24967 0.24967 0.87399 1.00000
  Sm2 Sm 0.75033 0.75033 0.87399 1.00000
  Sm3 Sm 0.75033 0.24967 0.12601 1.00000
  Sm4 Sm 0.24967 0.75033 0.12601 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  As1 As 0.24472 0.24472 0.32175 1.00000
  As2 As 0.75528 0.75528 0.32175 1.00000
  As3 As 0.75528 0.24472 0.67825 1.00000
  As4 As 0.24472 0.75528 0.67825 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
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