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Ac2Sm4Sn3O2

Alexandria ALEX

Alex-ID: agm004489360 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Sm4Sn3O2
Alex-ID
agm004489360
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
311.15
ų
Cell a
4.8488
Å
Cell b
4.8488
Å
Cell c
13.6712
Å
α angle
100.21
°
β angle
100.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm4Sn3O2
Ac
2.00 · 18.2%
Sm
4.00 · 36.4%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.6350
eV/atom
Corrected total energy
-67.0206
eV
Raw total energy
-65.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.0495
Total magnetisation
0.3420
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Sm5Sn3O Ac2Sm2Sn2O Ac2Sm3Sn4 Sm2O3

Computed at

2022-06-18 06:07:18.767602

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: agm004489360).

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 agm004489360
data_agm004489360
_cell_length_a     4.84881
_cell_length_b     4.84881
_cell_length_c     13.67115
_cell_angle_alpha  100.21470
_cell_angle_beta   100.21470
_cell_angle_gamma  90.00000
_cell_volume       311.14946
_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
  Ac1 Ac 0.30631 0.30631 0.61263 1.00000
  Ac2 Ac 0.69369 0.69369 0.38737 1.00000
  Sm1 Sm 0.42057 0.92058 0.84115 1.00000
  Sm2 Sm 0.92057 0.42058 0.84115 1.00000
  Sm3 Sm 0.07943 0.57942 0.15885 1.00000
  Sm4 Sm 0.57943 0.07942 0.15885 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17020 0.17020 0.34039 1.00000
  Sn3 Sn 0.82980 0.82980 0.65961 1.00000
  O1 O 0.40601 0.40601 0.81201 1.00000
  O2 O 0.59399 0.59399 0.18799 1.00000
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