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Pm(CdSn)3

Alexandria ALEX

Alex-ID: agm005990842 · Space group: Cmmm (#65)

Basic Information

Formula
Pm(CdSn)3
Alex-ID
agm005990842
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
380.20
ų
Cell a
6.9981
Å
Cell b
6.9981
Å
Cell c
7.7769
Å
α angle
89.99
°
β angle
89.99
°
γ angle
93.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(CdSn)3
Pm
2.00 · 14.3%
Cd
6.00 · 42.9%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.1074
eV/atom
Corrected total energy
-40.5638
eV
Raw total energy
-40.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
7.4319
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

PmCdSn2 Sn Cd

Computed at

2023-08-07 18:03:27.634964

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: agm005990842).

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 agm005990842
data_agm005990842
_cell_length_a     6.99814
_cell_length_b     6.99814
_cell_length_c     7.77688
_cell_angle_alpha  89.98717
_cell_angle_beta   89.98717
_cell_angle_gamma  93.39591
_cell_volume       380.19609
_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 0.24553 0.24553 0.99945 1.00000
  Pm2 Pm 0.75447 0.75447 0.00055 1.00000
  Cd1 Cd 0.30796 0.30796 0.50144 1.00000
  Cd2 Cd 0.27858 0.72142 0.50000 1.00000
  Cd3 Cd 0.72142 0.27858 0.50000 1.00000
  Cd4 Cd 0.27325 0.72675 1.00000 1.00000
  Cd5 Cd 0.72675 0.27325 0.00000 1.00000
  Cd6 Cd 0.69204 0.69204 0.49856 1.00000
  Sn1 Sn 0.99967 0.99967 0.70142 1.00000
  Sn2 Sn 0.49972 0.00045 0.26313 1.00000
  Sn3 Sn 0.00045 0.49972 0.26313 1.00000
  Sn4 Sn 0.50028 0.99955 0.73687 1.00000
  Sn5 Sn 0.99955 0.50028 0.73687 1.00000
  Sn6 Sn 0.00033 0.00033 0.29858 1.00000
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