Navigation

HEAS Data Platform · Materials Science Database

Pm6Sn2C

Alexandria ALEX

Alex-ID: agm005777742 · Space group: Fm-3m (#225)

Basic Information

Formula
Pm6Sn2C
Alex-ID
agm005777742
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
505.81
ų
Cell a
7.0921
Å
Cell b
7.0911
Å
Cell c
10.0577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sn2C
Pm
12.00 · 66.7%
Sn
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.4603
eV/atom
Corrected total energy
-99.7512
eV
Raw total energy
-99.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
15.1715
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Pm5Sn3 Pm3SnC Pm

Computed at

2023-07-06 15:38:31.603928

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: agm005777742).

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 agm005777742
data_agm005777742
_cell_length_a     7.09215
_cell_length_b     7.09114
_cell_length_c     10.05766
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99554
_cell_angle_gamma  90.00000
_cell_volume       505.81371
_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 0.99999 0.00017 0.25442 1.00000
  Pm2 Pm 0.75366 0.75418 0.49987 1.00000
  Pm3 Pm 0.74580 0.74636 0.00005 1.00000
  Pm4 Pm 0.75420 0.24636 0.49995 1.00000
  Pm5 Pm 0.74634 0.25418 0.00013 1.00000
  Pm6 Pm 0.50001 0.50017 0.24558 1.00000
  Pm7 Pm 0.00001 0.99983 0.74558 1.00000
  Pm8 Pm 0.24634 0.24582 0.50013 1.00000
  Pm9 Pm 0.25420 0.25364 0.99995 1.00000
  Pm10 Pm 0.24580 0.75364 0.50005 1.00000
  Pm11 Pm 0.25366 0.74582 0.99987 1.00000
  Pm12 Pm 0.49999 0.49983 0.75442 1.00000
  Sn1 Sn 0.99996 0.49990 0.75001 1.00000
  Sn2 Sn 0.50004 0.99990 0.74999 1.00000
  Sn3 Sn 0.49996 0.00010 0.25001 1.00000
  Sn4 Sn 0.00004 0.50010 0.24999 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
Get direct link