Navigation

HEAS Data Platform · Materials Science Database

La2Pm3Sn2

Alexandria ALEX

Alex-ID: agm003306352 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm3Sn2
Alex-ID
agm003306352
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.62
ų
Cell a
3.5904
Å
Cell b
8.3067
Å
Cell c
9.0924
Å
α angle
119.60
°
β angle
101.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Sn2
La
2.00 · 28.6%
Pm
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-34.3348
eV
Raw total energy
-34.3348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.1257
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

Pm5Sn3 La3Sn Pm

Computed at

2022-02-03 23:32:40.851103

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: agm003306352).

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 agm003306352
data_agm003306352
_cell_length_a     3.59041
_cell_length_b     8.30672
_cell_length_c     9.09238
_cell_angle_alpha  119.60098
_cell_angle_beta   101.38733
_cell_angle_gamma  90.00000
_cell_volume       229.62456
_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
  La1 La 0.88761 0.74818 0.77521 1.00000
  La2 La 0.11239 0.25182 0.22479 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.21160 0.78105 0.42320 1.00000
  Pm3 Pm 0.78840 0.21895 0.57680 1.00000
  Sn1 Sn 0.58203 0.88316 0.16407 1.00000
  Sn2 Sn 0.41797 0.11684 0.83593 1.00000
Get direct link