Navigation

HEAS Data Platform · Materials Science Database

Ba(Pm3Sn2)2

Alexandria ALEX

Alex-ID: agm003661698 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Pm3Sn2)2
Alex-ID
agm003661698
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
409.67
ų
Cell a
8.3209
Å
Cell b
8.3209
Å
Cell c
8.3209
Å
α angle
90.65
°
β angle
119.62
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Pm3Sn2)2
Ba
1.00 · 9.1%
Pm
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-50.5993
eV
Raw total energy
-50.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.0691
Total magnetisation
0.4093
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ba2Sn Pm5Sn3 Ba

Computed at

2022-04-08 13:22:25.844854

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: agm003661698).

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 agm003661698
data_agm003661698
_cell_length_a     8.32093
_cell_length_b     8.32093
_cell_length_c     8.32093
_cell_angle_alpha  90.65419
_cell_angle_beta   119.62302
_cell_angle_gamma  119.62302
_cell_volume       409.67277
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.82185 0.51511 1.00000
  Pm2 Pm 0.00000 0.51511 0.82185 1.00000
  Pm3 Pm 0.69326 0.17815 0.17815 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.30674 0.48489 0.48489 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 0.18734 0.61514 1.00000
  Sn2 Sn 0.57220 0.38486 0.38486 1.00000
  Sn3 Sn 1.00000 0.61514 0.18734 1.00000
  Sn4 Sn 0.42780 0.81266 0.81266 1.00000
Get direct link