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Pm3Cd7Sn4

Alexandria ALEX

Alex-ID: agm008469082 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Cd7Sn4
Alex-ID
agm008469082
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.11
ų
Cell a
8.9739
Å
Cell b
8.9739
Å
Cell c
11.2297
Å
α angle
53.64
°
β angle
53.64
°
γ angle
30.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Cd7Sn4
Pm
3.00 · 21.4%
Cd
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-41.2917
eV
Raw total energy
-41.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PmCdSn2 PmCd2Sn Cd

Computed at

2024-04-21 13:11:49.827674

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: agm008469082).

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 agm008469082
data_agm008469082
_cell_length_a     8.97393
_cell_length_b     8.97393
_cell_length_c     11.22966
_cell_angle_alpha  53.63916
_cell_angle_beta   53.63916
_cell_angle_gamma  30.01280
_cell_volume       357.10903
_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 0.30205 0.30205 0.20541 1.00000
  Pm2 Pm 0.69795 0.69795 0.79459 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.34803 0.34803 0.51382 1.00000
  Cd2 Cd 0.48993 0.48993 0.83374 1.00000
  Cd3 Cd 0.84704 0.84704 0.94239 1.00000
  Cd4 Cd 0.65197 0.65197 0.48618 1.00000
  Cd5 Cd 0.15296 0.15296 0.05761 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51007 0.51007 0.16626 1.00000
  Sn1 Sn 0.64669 0.64669 0.23818 1.00000
  Sn2 Sn 0.35331 0.35331 0.76182 1.00000
  Sn3 Sn 0.86304 0.86304 0.35160 1.00000
  Sn4 Sn 0.13696 0.13696 0.64840 1.00000
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