Navigation

HEAS Data Platform · Materials Science Database

LaSm5Pt2

Alexandria ALEX

Alex-ID: agm006016705 · Space group: Cmcm (#63)

Basic Information

Formula
LaSm5Pt2
Alex-ID
agm006016705
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
493.57
ų
Cell a
3.8795
Å
Cell b
7.0297
Å
Cell c
18.8294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5Pt2
La
2.00 · 12.5%
Sm
10.00 · 62.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.5358
eV/atom
Corrected total energy
-90.0150
eV
Raw total energy
-90.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
21.9609
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

Sm3Pt La7Pt3 Sm

Computed at

2023-08-27 10:45:28

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: agm006016705).

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 agm006016705
data_agm006016705
_cell_length_a     3.87951
_cell_length_b     7.02970
_cell_length_c     18.82936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.01787
_cell_volume       493.57373
_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 0.70175 0.40350 0.75000 1.00000
  La2 La 0.29825 0.59650 0.25000 1.00000
  Sm1 Sm 0.94164 0.88329 0.91023 1.00000
  Sm2 Sm 0.94164 0.88329 0.58977 1.00000
  Sm3 Sm 0.33106 0.66212 0.44427 1.00000
  Sm4 Sm 0.33106 0.66212 0.05573 1.00000
  Sm5 Sm 0.56806 0.13611 0.25000 1.00000
  Sm6 Sm 0.43194 0.86389 0.75000 1.00000
  Sm7 Sm 0.66894 0.33788 0.55573 1.00000
  Sm8 Sm 0.66894 0.33788 0.94427 1.00000
  Sm9 Sm 0.05836 0.11671 0.08977 1.00000
  Sm10 Sm 0.05836 0.11671 0.41023 1.00000
  Pt1 Pt 0.71075 0.42149 0.36651 1.00000
  Pt2 Pt 0.71075 0.42149 0.13349 1.00000
  Pt3 Pt 0.28925 0.57851 0.63349 1.00000
  Pt4 Pt 0.28925 0.57851 0.86651 1.00000
Get direct link