Sm4Fe3Co(AsO)4

Alexandria ALEX

Alex-ID: agm005248913 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula

Sm4Fe3Co(AsO)4

Alex-ID

agm005248913

Elements

Sites

Space group

P-4m2 (#115)

Crystal system

tetragonal

Volume

294.01

Å³

Cell a

4.0265

Cell b

4.0265

Cell c

18.1350

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm4Fe3Co(AsO)4

4.00 · 25.0%

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

Energy & Stability

Energy above hull

0.1983

eV/atom

Formation energy

-1.7444

eV/atom

Corrected total energy

-117.7479

Raw total energy

-104.8658

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1018

DOS at Fermi level

2.6089

Total magnetisation

8.5315

μB

Additional Information

Prototype ID

AB3C4D4E4_1_spg115

Decomposition

FeAs CoAs SmAs Sm2O3 Fe

Computed at

2023-05-07 09:19:21.944752

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: agm005248913).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005248913
data_agm005248913
_cell_length_a     4.02647
_cell_length_b     4.02647
_cell_length_c     18.13497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.01194
_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 0.00000 0.18367 1.00000
  Sm2 Sm 0.50000 0.00000 0.69030 1.00000
  Sm3 Sm 0.00000 0.50000 0.81633 1.00000
  Sm4 Sm 0.00000 0.50000 0.30970 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.91461 1.00000
  As2 As 0.50000 0.00000 0.40896 1.00000
  As3 As 0.00000 0.50000 0.08539 1.00000
  As4 As 0.00000 0.50000 0.59104 1.00000
  O1 O 0.50000 0.50000 0.75302 1.00000
  O2 O 0.50000 0.50000 0.24698 1.00000
  O3 O 0.00000 0.00000 0.75285 1.00000
  O4 O 0.00000 0.00000 0.24715 1.00000

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