Navigation

HEAS Data Platform · Materials Science Database

Pa3(CuSn)4

Alexandria ALEX

Alex-ID: agm009669151 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(CuSn)4
Alex-ID
agm009669151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.84
ų
Cell a
14.3569
Å
Cell b
14.3569
Å
Cell c
4.6441
Å
α angle
84.03
°
β angle
84.03
°
γ angle
14.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(CuSn)4
Pa
3.00 · 27.3%
Cu
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-61.6284
eV
Raw total energy
-61.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.4182
Total magnetisation
2.1033
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

Pa3Cu3Sn4 Cu

Computed at

2024-03-25 07:45:19.955805

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: agm009669151).

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 agm009669151
data_agm009669151
_cell_length_a     14.35688
_cell_length_b     14.35688
_cell_length_c     4.64411
_cell_angle_alpha  84.03465
_cell_angle_beta   84.03465
_cell_angle_gamma  14.15723
_cell_volume       232.83891
_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 0.85278 0.85278 0.59695 1.00000
  Pa2 Pa 0.14722 0.14722 0.40305 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.40167 0.40167 0.06364 1.00000
  Cu2 Cu 0.73886 0.73886 0.33044 1.00000
  Cu3 Cu 0.26114 0.26114 0.66956 1.00000
  Cu4 Cu 0.59833 0.59833 0.93636 1.00000
  Sn1 Sn 0.44613 0.44613 0.53441 1.00000
  Sn2 Sn 0.55387 0.55387 0.46559 1.00000
  Sn3 Sn 0.69339 0.69339 0.87205 1.00000
  Sn4 Sn 0.30661 0.30661 0.12795 1.00000
Get direct link