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Sr(La3Nd)2

Alexandria ALEX

Alex-ID: agm005682906 · Space group: Immm (#71)

Basic Information

Formula
Sr(La3Nd)2
Alex-ID
agm005682906
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.88
ų
Cell a
6.1313
Å
Cell b
9.0410
Å
Cell c
9.0416
Å
α angle
47.81
°
β angle
70.18
°
γ angle
70.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(La3Nd)2
Sr
1.00 · 11.1%
La
6.00 · 66.7%
Nd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
0.2506
eV/atom
Corrected total energy
-38.5433
eV
Raw total energy
-38.5433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

La2Nd La5Nd Sr

Computed at

2023-07-09 15:58:28.101170

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: agm005682906).

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 agm005682906
data_agm005682906
_cell_length_a     6.13127
_cell_length_b     9.04099
_cell_length_c     9.04163
_cell_angle_alpha  47.81374
_cell_angle_beta   70.17992
_cell_angle_gamma  70.17844
_cell_volume       344.88457
_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
  Sr1 Sr 0.00013 0.99987 0.99986 1.00000
  La1 La 0.71703 0.05653 0.50940 1.00000
  La2 La 0.28293 0.94349 0.49067 1.00000
  La3 La 0.28299 0.49044 0.94359 1.00000
  La4 La 0.49994 0.70858 0.29154 1.00000
  La5 La 0.50001 0.29147 0.70851 1.00000
  La6 La 0.71699 0.50958 0.05643 1.00000
  Nd1 Nd 0.89619 0.60381 0.60379 1.00000
  Nd2 Nd 0.10378 0.39624 0.39622 1.00000
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