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La(NdSi2)2

Alexandria ALEX

Alex-ID: agm005967006 · Space group: Immm (#71)

Basic Information

Formula
La(NdSi2)2
Alex-ID
agm005967006
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.59
ų
Cell a
3.9665
Å
Cell b
4.5103
Å
Cell c
9.4655
Å
α angle
103.78
°
β angle
102.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(NdSi2)2
La
1.00 · 14.3%
Nd
2.00 · 28.6%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7518
eV/atom
Corrected total energy
-41.4267
eV
Raw total energy
-41.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

La(NdSi2)2

Computed at

2023-10-15 23:29:56

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: agm005967006).

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 agm005967006
data_agm005967006
_cell_length_a     3.96655
_cell_length_b     4.51034
_cell_length_c     9.46547
_cell_angle_alpha  103.78341
_cell_angle_beta   102.09465
_cell_angle_gamma  90.00000
_cell_volume       160.59246
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.81808 0.81808 0.63616 1.00000
  Nd2 Nd 0.18192 0.18192 0.36384 1.00000
  Si1 Si 0.64597 0.64597 0.29195 1.00000
  Si2 Si 0.35403 0.35403 0.70805 1.00000
  Si3 Si 0.06625 0.56625 0.13250 1.00000
  Si4 Si 0.93375 0.43375 0.86750 1.00000
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