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La2Nd(CoSi)2

Alexandria ALEX

Alex-ID: agm024632032 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd(CoSi)2
Alex-ID
agm024632032
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.96
ų
Cell a
4.0335
Å
Cell b
4.0367
Å
Cell c
12.2597
Å
α angle
92.40
°
β angle
96.39
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd(CoSi)2
La
2.00 · 28.6%
Nd
1.00 · 14.3%
Co
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.5313
eV/atom
Corrected total energy
-43.4402
eV
Raw total energy
-43.4402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

LaCoSi Nd

Computed at

2025-04-19 05:10:18

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: agm024632032).

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 agm024632032
data_agm024632032
_cell_length_a     4.03349
_cell_length_b     4.03667
_cell_length_c     12.25971
_cell_angle_alpha  92.39632
_cell_angle_beta   96.39443
_cell_angle_gamma  120.40765
_cell_volume       169.95644
_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 0.81612 0.86904 0.66729 1.00000
  La2 La 0.18388 0.13096 0.33271 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.76669 0.41023 0.18828 1.00000
  Co2 Co 0.23331 0.58977 0.81172 1.00000
  Si1 Si 0.57550 0.26552 0.83142 1.00000
  Si2 Si 0.42450 0.73448 0.16858 1.00000
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