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Pm2CdSn5

Alexandria ALEX

Alex-ID: agm046889879 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2CdSn5
Alex-ID
agm046889879
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.44
ų
Cell a
6.6240
Å
Cell b
6.6240
Å
Cell c
6.6240
Å
α angle
117.95
°
β angle
117.95
°
γ angle
93.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdSn5
Pm
2.00 · 25.0%
Cd
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.4902
eV/atom
Corrected total energy
-34.3609
eV
Raw total energy
-34.3609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1286_spg42

Decomposition

PmSn3 PmCdSn2

Computed at

2025-01-17 19:05:05

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: agm046889879).

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 agm046889879
data_agm046889879
_cell_length_a     6.62401
_cell_length_b     6.62401
_cell_length_c     6.62401
_cell_angle_alpha  117.94737
_cell_angle_beta   117.94737
_cell_angle_gamma  93.59361
_cell_volume       211.44388
_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 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Sn4 Sn 0.50000 0.00000 0.00000 1.00000
  Sn5 Sn 0.50000 0.50000 0.00000 1.00000
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