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Pm7SmSn4

Alexandria ALEX

Alex-ID: agm003666444 · Space group: C2/m (#12)

Basic Information

Formula
Pm7SmSn4
Alex-ID
agm003666444
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.40
ų
Cell a
5.8485
Å
Cell b
9.6428
Å
Cell c
7.6617
Å
α angle
79.36
°
β angle
67.56
°
γ angle
72.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7SmSn4
Pm
7.00 · 58.3%
Sm
1.00 · 8.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3233
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-57.6377
eV
Raw total energy
-57.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
11.4353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm3Sm2Sn3 Pm5Sn3 Pm

Computed at

2022-04-27 22:14:51.740887

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: agm003666444).

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 agm003666444
data_agm003666444
_cell_length_a     5.84851
_cell_length_b     9.64279
_cell_length_c     7.66167
_cell_angle_alpha  79.35687
_cell_angle_beta   67.56261
_cell_angle_gamma  72.34659
_cell_volume       379.40184
_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 0.79005 0.88638 0.53351 1.00000
  Pm2 Pm 0.20995 0.11362 0.46649 1.00000
  Pm3 Pm 0.05863 0.62719 0.25554 1.00000
  Pm4 Pm 0.94137 0.37281 0.74446 1.00000
  Pm5 Pm 0.31573 0.61040 0.75814 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.68427 0.38960 0.24186 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.56517 0.23373 0.63592 1.00000
  Sn2 Sn 0.43483 0.76627 0.36408 1.00000
  Sn3 Sn 0.69694 0.67279 0.93332 1.00000
  Sn4 Sn 0.30306 0.32721 0.06668 1.00000
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