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Pm4Sm2Sn3O2

Alexandria ALEX

Alex-ID: agm004489367 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4Sm2Sn3O2
Alex-ID
agm004489367
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.82
ų
Cell a
4.7813
Å
Cell b
4.7813
Å
Cell c
13.2900
Å
α angle
100.36
°
β angle
100.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm2Sn3O2
Pm
4.00 · 36.4%
Sm
2.00 · 18.2%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-1.6147
eV/atom
Corrected total energy
-68.1362
eV
Raw total energy
-66.7316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
5.3474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Pm5Sn3O Pm3Sm2Sn3 Sm2O3

Computed at

2022-06-18 06:01:54.240824

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: agm004489367).

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 agm004489367
data_agm004489367
_cell_length_a     4.78129
_cell_length_b     4.78129
_cell_length_c     13.28998
_cell_angle_alpha  100.36297
_cell_angle_beta   100.36297
_cell_angle_gamma  90.00000
_cell_volume       293.82376
_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
  Pm1 Pm 0.41709 0.91710 0.83419 1.00000
  Pm2 Pm 0.91709 0.41710 0.83419 1.00000
  Pm3 Pm 0.08291 0.58290 0.16581 1.00000
  Pm4 Pm 0.58291 0.08290 0.16581 1.00000
  Sm1 Sm 0.30570 0.30570 0.61139 1.00000
  Sm2 Sm 0.69430 0.69430 0.38861 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17830 0.17830 0.35661 1.00000
  Sn3 Sn 0.82170 0.82170 0.64339 1.00000
  O1 O 0.39874 0.39874 0.79749 1.00000
  O2 O 0.60126 0.60126 0.20251 1.00000
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