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Pa6Sn2C

Alexandria ALEX

Alex-ID: agm005777783 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa6Sn2C
Alex-ID
agm005777783
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
411.73
ų
Cell a
6.4271
Å
Cell b
6.4273
Å
Cell c
9.9671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Sn2C
Pa
12.00 · 66.7%
Sn
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.2613
eV/atom
Corrected total energy
-153.1464
eV
Raw total energy
-153.1464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
30.6693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Pa3SnC Pa5Sn3C Pa7Sn

Computed at

2023-07-06 17:09:17.842175

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: agm005777783).

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 agm005777783
data_agm005777783
_cell_length_a     6.42710
_cell_length_b     6.42728
_cell_length_c     9.96711
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99836
_cell_angle_gamma  90.00000
_cell_volume       411.72891
_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
  Pa1 Pa 0.00017 0.00001 0.26126 1.00000
  Pa2 Pa 0.73188 0.73176 0.50002 1.00000
  Pa3 Pa 0.76823 0.76812 0.99998 1.00000
  Pa4 Pa 0.73177 0.26812 0.50002 1.00000
  Pa5 Pa 0.76812 0.23176 0.99998 1.00000
  Pa6 Pa 0.49983 0.50001 0.23874 1.00000
  Pa7 Pa 0.99983 0.99999 0.73874 1.00000
  Pa8 Pa 0.26812 0.26824 0.49998 1.00000
  Pa9 Pa 0.23177 0.23188 0.00002 1.00000
  Pa10 Pa 0.26823 0.73188 0.49998 1.00000
  Pa11 Pa 0.23188 0.76824 0.00002 1.00000
  Pa12 Pa 0.50017 0.49999 0.76126 1.00000
  Sn1 Sn 0.00021 0.49998 0.75001 1.00000
  Sn2 Sn 0.49979 0.99998 0.74999 1.00000
  Sn3 Sn 0.50021 0.00002 0.25001 1.00000
  Sn4 Sn 0.99979 0.50002 0.24999 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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