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SmCoAsO

Alexandria ALEX

Alex-ID: agm005488732 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SmCoAsO
Alex-ID
agm005488732
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
129.82
ų
Cell a
4.0280
Å
Cell b
4.0280
Å
Cell c
8.0013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCoAsO
Sm
2.00 · 25.0%
Co
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
-1.7415
eV/atom
Corrected total energy
-56.8421
eV
Raw total energy
-51.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
2.2486
Total magnetisation
1.2428
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

CoAs SmAs SmCo5As3 Sm2O3

Computed at

2023-03-19 02:54:04.893038

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: agm005488732).

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 agm005488732
data_agm005488732
_cell_length_a     4.02801
_cell_length_b     4.02801
_cell_length_c     8.00131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.82043
_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 0.00000 0.50000 0.85672 1.00000
  Sm2 Sm 0.50000 0.00000 0.14328 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.35947 1.00000
  As2 As 0.50000 0.00000 0.64053 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
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