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Pm3CoSn3

Alexandria ALEX

Alex-ID: agm005936622 · Space group: C2/m (#12)

Basic Information

Formula
Pm3CoSn3
Alex-ID
agm005936622
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.14
ų
Cell a
4.5104
Å
Cell b
6.1237
Å
Cell c
14.4473
Å
α angle
84.55
°
β angle
81.02
°
γ angle
68.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CoSn3
Pm
6.00 · 42.9%
Co
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.6240
eV/atom
Corrected total energy
-75.5049
eV
Raw total energy
-75.5049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
14.2013
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

Co PmSn

Computed at

2023-08-04 22:20:03.472270

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: agm005936622).

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 agm005936622
data_agm005936622
_cell_length_a     4.51039
_cell_length_b     6.12366
_cell_length_c     14.44733
_cell_angle_alpha  84.55116
_cell_angle_beta   81.01952
_cell_angle_gamma  68.39065
_cell_volume       366.13800
_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 0.52106 0.34176 0.61613 1.00000
  Pm2 Pm 0.47894 0.65824 0.38387 1.00000
  Pm3 Pm 0.25587 0.24831 0.23995 1.00000
  Pm4 Pm 0.74413 0.75169 0.76005 1.00000
  Pm5 Pm 0.40330 0.27439 0.91902 1.00000
  Pm6 Pm 0.59670 0.72561 0.08098 1.00000
  Co1 Co 0.75441 0.10110 0.39007 1.00000
  Co2 Co 0.24559 0.89890 0.60993 1.00000
  Sn1 Sn 0.84312 0.77540 0.53836 1.00000
  Sn2 Sn 0.15688 0.22460 0.46164 1.00000
  Sn3 Sn 0.12652 0.82361 0.92335 1.00000
  Sn4 Sn 0.87348 0.17639 0.07665 1.00000
  Sn5 Sn 0.96316 0.83207 0.24161 1.00000
  Sn6 Sn 0.03684 0.16793 0.75839 1.00000
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