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Pm5Cd2Sn5

Alexandria ALEX

Alex-ID: agm003373674 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Cd2Sn5
Alex-ID
agm003373674
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.89
ų
Cell a
4.5859
Å
Cell b
7.5152
Å
Cell c
12.7165
Å
α angle
121.04
°
β angle
90.00
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Cd2Sn5
Pm
5.00 · 41.7%
Cd
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.4946
eV/atom
Corrected total energy
-51.5501
eV
Raw total energy
-51.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_48_spg12

Decomposition

PmCdSn PmSn

Computed at

2022-02-08 16:02:55.919889

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: agm003373674).

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 agm003373674
data_agm003373674
_cell_length_a     4.58589
_cell_length_b     7.51519
_cell_length_c     12.71653
_cell_angle_alpha  121.03903
_cell_angle_beta   90.00000
_cell_angle_gamma  107.76465
_cell_volume       350.89411
_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 0.00000 0.50000 1.00000
  Pm2 Pm 0.64931 0.29862 0.99059 1.00000
  Pm3 Pm 0.65228 0.30455 0.29096 1.00000
  Pm4 Pm 0.34772 0.69545 0.70904 1.00000
  Pm5 Pm 0.35069 0.70138 0.00941 1.00000
  Cd1 Cd 0.08617 0.17234 0.77416 1.00000
  Cd2 Cd 0.91383 0.82766 0.22584 1.00000
  Sn1 Sn 0.12673 0.25346 0.44977 1.00000
  Sn2 Sn 0.72893 0.45787 0.78947 1.00000
  Sn3 Sn 0.27107 0.54213 0.21053 1.00000
  Sn4 Sn 0.87327 0.74654 0.55023 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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