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Pm6CuSn12

Alexandria ALEX

Alex-ID: agm003689484 · Space group: R-3 (#148)

Basic Information

Formula
Pm6CuSn12
Alex-ID
agm003689484
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
528.89
ų
Cell a
8.1620
Å
Cell b
8.1620
Å
Cell c
8.1620
Å
α angle
97.39
°
β angle
97.39
°
γ angle
97.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CuSn12
Pm
6.00 · 31.6%
Cu
1.00 · 5.3%
Sn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.5016
eV/atom
Corrected total energy
-90.2286
eV
Raw total energy
-90.2286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_36_spg148

Decomposition

Pm3(CuSn)4 PmSn3 PmSn2

Computed at

2022-04-12 21:05:54.516970

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: agm003689484).

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 agm003689484
data_agm003689484
_cell_length_a     8.16196
_cell_length_b     8.16196
_cell_length_c     8.16196
_cell_angle_alpha  97.38654
_cell_angle_beta   97.38654
_cell_angle_gamma  97.38654
_cell_volume       528.89163
_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 0.68280 0.81821 0.24797 1.00000
  Pm2 Pm 0.75203 0.31720 0.18179 1.00000
  Pm3 Pm 0.18179 0.75203 0.31720 1.00000
  Pm4 Pm 0.31720 0.18179 0.75203 1.00000
  Pm5 Pm 0.24797 0.68280 0.81821 1.00000
  Pm6 Pm 0.81821 0.24797 0.68280 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84040 0.58059 0.51058 1.00000
  Sn2 Sn 0.51058 0.84040 0.58059 1.00000
  Sn3 Sn 0.58059 0.51058 0.84040 1.00000
  Sn4 Sn 0.15960 0.41941 0.48942 1.00000
  Sn5 Sn 0.48942 0.15960 0.41941 1.00000
  Sn6 Sn 0.41941 0.48942 0.15960 1.00000
  Sn7 Sn 0.01140 0.08736 0.35016 1.00000
  Sn8 Sn 0.91264 0.64984 0.98860 1.00000
  Sn9 Sn 0.64984 0.98860 0.91264 1.00000
  Sn10 Sn 0.98860 0.91264 0.64984 1.00000
  Sn11 Sn 0.08736 0.35016 0.01140 1.00000
  Sn12 Sn 0.35016 0.01140 0.08736 1.00000
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