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La3PmSn2

Alexandria ALEX

Alex-ID: agm017003698 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La3PmSn2
Alex-ID
agm017003698
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
200.87
ų
Cell a
4.7488
Å
Cell b
4.7488
Å
Cell c
8.9075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PmSn2
La
3.00 · 50.0%
Pm
1.00 · 16.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-31.1158
eV
Raw total energy
-31.1158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
9.0533
Total magnetisation
0.6691
μB

Additional Information

Prototype ID

AB2C3_0_spg115

Decomposition

Pm5Sn3 La3Sn La4PmSn3

Computed at

2025-04-13 17:38:28

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: agm017003698).

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 agm017003698
data_agm017003698
_cell_length_a     4.74879
_cell_length_b     4.74879
_cell_length_c     8.90752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.87382
_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 0.00000 0.50000 0.35281 1.00000
  La2 La 0.50000 0.00000 0.64719 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.72643 1.00000
  Sn2 Sn 0.50000 0.00000 0.27357 1.00000
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