Navigation

HEAS Data Platform · Materials Science Database

La2Sm2ThPd2

Alexandria ALEX

Alex-ID: agm017881758 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm2ThPd2
Alex-ID
agm017881758
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.00
ų
Cell a
6.6667
Å
Cell b
6.6667
Å
Cell c
9.3412
Å
α angle
64.60
°
β angle
115.40
°
γ angle
146.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2ThPd2
La
2.00 · 28.6%
Sm
2.00 · 28.6%
Th
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.4714
eV/atom
Corrected total energy
-40.4095
eV
Raw total energy
-40.4095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
8.9675
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Sm3Pd La7Pd3 LaTh4 SmPd

Computed at

2025-05-26 00:42:55

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: agm017881758).

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 agm017881758
data_agm017881758
_cell_length_a     6.66671
_cell_length_b     6.66671
_cell_length_c     9.34123
_cell_angle_alpha  64.59854
_cell_angle_beta   115.40146
_cell_angle_gamma  146.28588
_cell_volume       205.99647
_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 0.65567 0.34433 0.31698 1.00000
  La2 La 0.34433 0.65567 0.68302 1.00000
  Sm1 Sm 0.88194 0.11806 0.05436 1.00000
  Sm2 Sm 0.11806 0.88194 0.94564 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.34283 0.65717 0.27229 1.00000
  Pd2 Pd 0.65717 0.34283 0.72771 1.00000
Get direct link