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Pm5ThSn6

Alexandria ALEX

Alex-ID: agm003676474 · Space group: C2/m (#12)

Basic Information

Formula
Pm5ThSn6
Alex-ID
agm003676474
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.73
ų
Cell a
7.5297
Å
Cell b
7.9489
Å
Cell c
7.9710
Å
α angle
60.09
°
β angle
79.83
°
γ angle
69.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ThSn6
Pm
5.00 · 41.7%
Th
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1997
eV/atom
Formation energy
-0.5501
eV/atom
Corrected total energy
-61.7935
eV
Raw total energy
-61.7935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

ThSn2 Th5Sn4 PmSn

Computed at

2022-04-10 03:40:04.809979

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: agm003676474).

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 agm003676474
data_agm003676474
_cell_length_a     7.52967
_cell_length_b     7.94893
_cell_length_c     7.97104
_cell_angle_alpha  60.09174
_cell_angle_beta   79.82613
_cell_angle_gamma  69.25224
_cell_volume       386.73387
_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 0.50000 0.16652 0.66695 1.00000
  Pm2 Pm 0.00000 0.33303 0.33395 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66697 0.66605 1.00000
  Pm5 Pm 0.50000 0.83348 0.33305 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.74908 0.08386 0.33353 1.00000
  Sn2 Sn 0.25092 0.58261 0.33353 1.00000
  Sn3 Sn 0.24938 0.25081 1.00000 1.00000
  Sn4 Sn 0.75062 0.74919 0.00000 1.00000
  Sn5 Sn 0.74908 0.41739 0.66647 1.00000
  Sn6 Sn 0.25092 0.91614 0.66647 1.00000
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