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La2Nd2SmPd2

Alexandria ALEX

Alex-ID: agm017652380 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Nd2SmPd2
Alex-ID
agm017652380
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.36
ų
Cell a
6.6005
Å
Cell b
6.6005
Å
Cell c
9.3765
Å
α angle
66.53
°
β angle
113.47
°
γ angle
145.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2SmPd2
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.4667
eV/atom
Corrected total energy
-37.7760
eV
Raw total energy
-37.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Nd7Pd3 La7Pd3 Nd SmPd

Computed at

2025-04-18 20:57:31

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: agm017652380).

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 agm017652380
data_agm017652380
_cell_length_a     6.60051
_cell_length_b     6.60051
_cell_length_c     9.37655
_cell_angle_alpha  66.53006
_cell_angle_beta   113.46994
_cell_angle_gamma  145.87002
_cell_volume       208.36338
_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 0.65837 0.34163 0.30945 1.00000
  La2 La 0.34163 0.65837 0.69055 1.00000
  Nd1 Nd 0.88414 0.11586 0.06347 1.00000
  Nd2 Nd 0.11586 0.88414 0.93653 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33613 0.66387 0.27454 1.00000
  Pd2 Pd 0.66387 0.33613 0.72546 1.00000
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