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Na2SmCo(SiO3)4

Alexandria ALEX

Alex-ID: agm011242017 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na2SmCo(SiO3)4
Alex-ID
agm011242017
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
246.72
ų
Cell a
6.9269
Å
Cell b
6.9269
Å
Cell c
5.3932
Å
α angle
77.59
°
β angle
77.59
°
γ angle
85.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SmCo(SiO3)4
Na
2.00 · 10.0%
Sm
1.00 · 5.0%
Co
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-2.9145
eV/atom
Corrected total energy
-153.9668
eV
Raw total energy
-143.6653
eV

Electronic Structure

Indirect band gap
1.3738
eV
Direct band gap
1.4117
eV
DOS at Fermi level
-0.0006
Total magnetisation
4.0388
μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

NaSm(Si3O7)2 Na2Si2O5 Na(CoO2)2 NaSmSiO4 Co3O4

Computed at

2024-04-08 04:41:37

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: agm011242017).

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 agm011242017
data_agm011242017
_cell_length_a     6.92692
_cell_length_b     6.92692
_cell_length_c     5.39317
_cell_angle_alpha  77.58803
_cell_angle_beta   77.58803
_cell_angle_gamma  85.77616
_cell_volume       246.71895
_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
  Na1 Na 0.30511 0.69489 0.00000 1.00000
  Na2 Na 0.69148 0.30852 0.50000 1.00000
  Sm1 Sm 0.89904 0.10096 0.00000 1.00000
  Co1 Co 0.12732 0.87268 0.50000 1.00000
  Si1 Si 0.37190 0.20262 0.02278 1.00000
  Si2 Si 0.20266 0.37961 0.50589 1.00000
  Si3 Si 0.79738 0.62810 0.97722 1.00000
  Si4 Si 0.62039 0.79734 0.49411 1.00000
  O1 O 0.20793 0.02649 0.14025 1.00000
  O2 O 0.03929 0.20991 0.57134 1.00000
  O3 O 0.59171 0.12078 0.93402 1.00000
  O4 O 0.36557 0.34406 0.23974 1.00000
  O5 O 0.12792 0.61082 0.43304 1.00000
  O6 O 0.31480 0.35041 0.75691 1.00000
  O7 O 0.65594 0.63443 0.76026 1.00000
  O8 O 0.87922 0.40829 0.06598 1.00000
  O9 O 0.64959 0.68520 0.24309 1.00000
  O10 O 0.38918 0.87208 0.56696 1.00000
  O11 O 0.97351 0.79207 0.85975 1.00000
  O12 O 0.79009 0.96071 0.42866 1.00000
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