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Sm3AsO6

Alexandria ALEX

Alex-ID: agm003573802 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sm3AsO6
Alex-ID
agm003573802
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
311.70
ų
Cell a
6.0231
Å
Cell b
7.2860
Å
Cell c
7.2860
Å
α angle
102.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AsO6
Sm
6.00 · 30.0%
As
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-3.3032
eV/atom
Corrected total energy
-163.2029
eV
Raw total energy
-154.7754
eV

Electronic Structure

Indirect band gap
2.9847
eV
Direct band gap
3.1329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_373_spg36

Decomposition

Sm2O3 Sm2As4O9

Computed at

2022-03-30 12:10:03.876332

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: agm003573802).

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 agm003573802
data_agm003573802
_cell_length_a     6.02313
_cell_length_b     7.28602
_cell_length_c     7.28602
_cell_angle_alpha  102.88161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.69721
_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 0.48297 0.91242 0.69587 1.00000
  Sm2 Sm 0.98297 0.69587 0.91242 1.00000
  Sm3 Sm 0.44542 0.40286 0.59714 1.00000
  Sm4 Sm 0.94542 0.59714 0.40286 1.00000
  Sm5 Sm 0.98297 0.08758 0.30413 1.00000
  Sm6 Sm 0.48297 0.30413 0.08758 1.00000
  As1 As 0.03374 0.17446 0.82554 1.00000
  As2 As 0.53374 0.82554 0.17446 1.00000
  O1 O 0.21185 0.67490 0.65111 1.00000
  O2 O 0.71185 0.65111 0.67490 1.00000
  O3 O 0.16511 0.40518 0.89849 1.00000
  O4 O 0.66511 0.89849 0.40518 1.00000
  O5 O 0.21083 0.03939 0.96061 1.00000
  O6 O 0.57552 0.22066 0.77934 1.00000
  O7 O 0.07552 0.77934 0.22066 1.00000
  O8 O 0.71083 0.96061 0.03939 1.00000
  O9 O 0.16511 0.10151 0.59482 1.00000
  O10 O 0.66511 0.59482 0.10151 1.00000
  O11 O 0.21185 0.34889 0.32510 1.00000
  O12 O 0.71185 0.32510 0.34889 1.00000
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