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PmSn3

Alexandria ALEX

Alex-ID: agm002243293 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PmSn3
Alex-ID
agm002243293
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
217.96
ų
Cell a
5.8743
Å
Cell b
6.5455
Å
Cell c
6.5455
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSn3
Sn
6.00 · 75.0%
Pm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.4588
eV/atom
Corrected total energy
-37.1884
eV
Raw total energy
-37.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

PmSn3

Computed at

2018-07-05 18:10:48

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: agm002243293).

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 agm002243293
data_agm002243293
_cell_length_a     5.87428
_cell_length_b     6.54551
_cell_length_c     6.54551
_cell_angle_alpha  120.00101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.95541
_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
  Sn1 Sn 0.75000 0.83564 0.16436 1.00000
  Sn2 Sn 0.75000 0.32873 0.16437 1.00000
  Sn3 Sn 0.75000 0.83562 0.67127 1.00000
  Sn4 Sn 0.25000 0.16436 0.83564 1.00000
  Sn5 Sn 0.25000 0.67127 0.83563 1.00000
  Sn6 Sn 0.25000 0.16438 0.32873 1.00000
  Pm1 Pm 0.25000 0.66668 0.33332 1.00000
  Pm2 Pm 0.75000 0.33332 0.66668 1.00000
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