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Sm(AsO)2

Alexandria ALEX

Alex-ID: agm005286280 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Sm(AsO)2
Alex-ID
agm005286280
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
850.44
ų
Cell a
10.8261
Å
Cell b
10.8261
Å
Cell c
10.8261
Å
α angle
123.15
°
β angle
123.15
°
γ angle
84.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(AsO)2
Sm
4.00 · 20.0%
As
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.9275
eV/atom
Formation energy
-1.2992
eV/atom
Corrected total energy
-121.7401
eV
Raw total energy
-116.1218
eV

Electronic Structure

Indirect band gap
0.0116
eV
Direct band gap
0.0918
eV
DOS at Fermi level
9.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1044_spg141

Decomposition

Sm2As4O9 Sm2O3 As

Computed at

2023-05-08 09:04:08.541560

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: agm005286280).

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 agm005286280
data_agm005286280
_cell_length_a     10.82607
_cell_length_b     10.82607
_cell_length_c     10.82607
_cell_angle_alpha  123.14819
_cell_angle_beta   123.14819
_cell_angle_gamma  84.62852
_cell_volume       850.43867
_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 0.37500 0.12500 0.25000 1.00000
  Sm2 Sm 0.87500 0.12500 0.75000 1.00000
  Sm3 Sm 0.87500 0.62500 0.75000 1.00000
  Sm4 Sm 0.87500 0.12500 0.25000 1.00000
  As1 As 0.79336 0.93925 0.85410 1.00000
  As2 As 0.08515 0.93925 0.14590 1.00000
  As3 As 0.68925 0.04336 0.35410 1.00000
  As4 As 0.66485 0.31075 0.35410 1.00000
  As5 As 0.95664 0.31075 0.64590 1.00000
  As6 As 0.68925 0.33515 0.64590 1.00000
  As7 As 0.06075 0.20664 0.14590 1.00000
  As8 As 0.06075 0.91485 0.85410 1.00000
  O1 O 0.68989 0.98902 0.70087 1.00000
  O2 O 0.28816 0.98902 0.29913 1.00000
  O3 O 0.73902 0.93989 0.20087 1.00000
  O4 O 0.46184 0.26098 0.20087 1.00000
  O5 O 0.06011 0.26098 0.79913 1.00000
  O6 O 0.73902 0.53816 0.79913 1.00000
  O7 O 0.01098 0.31011 0.29913 1.00000
  O8 O 0.01098 0.71184 0.70087 1.00000
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