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La3(PmSn2)2

Alexandria ALEX

Alex-ID: agm005691104 · Space group: C2/m (#12)

Basic Information

Formula
La3(PmSn2)2
Alex-ID
agm005691104
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.03
ų
Cell a
5.1396
Å
Cell b
6.9433
Å
Cell c
8.8020
Å
α angle
103.73
°
β angle
106.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PmSn2)2
La
3.00 · 33.3%
Pm
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.6955
eV/atom
Corrected total energy
-46.5542
eV
Raw total energy
-46.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

La5Sn4 La2Pm3Sn4

Computed at

2023-06-28 23:30:21.761519

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: agm005691104).

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 agm005691104
data_agm005691104
_cell_length_a     5.13962
_cell_length_b     6.94334
_cell_length_c     8.80200
_cell_angle_alpha  103.72942
_cell_angle_beta   106.97519
_cell_angle_gamma  90.00002
_cell_volume       291.02728
_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 0.12029 0.57295 0.24059 1.00000
  La2 La 0.87971 0.42705 0.75941 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66266 0.08282 0.32532 1.00000
  Pm2 Pm 0.33734 0.91718 0.67468 1.00000
  Sn1 Sn 0.49702 0.70827 0.99404 1.00000
  Sn2 Sn 0.24676 0.27792 0.49352 1.00000
  Sn3 Sn 0.50298 0.29173 0.00596 1.00000
  Sn4 Sn 0.75324 0.72208 0.50648 1.00000
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