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NdAl2(CoSi)4

Alexandria ALEX

Alex-ID: agm020098799 · Space group: I-42m (#121)

Basic Information

Formula
NdAl2(CoSi)4
Alex-ID
agm020098799
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
161.25
ų
Cell a
6.0182
Å
Cell b
6.0182
Å
Cell c
6.0182
Å
α angle
116.51
°
β angle
116.51
°
γ angle
96.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2(CoSi)4
Nd
1.00 · 9.1%
Al
2.00 · 18.2%
Co
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.5954
eV/atom
Corrected total energy
-69.0003
eV
Raw total energy
-69.0003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7842
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Al2Co3Si2 NdCoSi2

Computed at

2024-10-15 18:51:57.530603

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: agm020098799).

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 agm020098799
data_agm020098799
_cell_length_a     6.01818
_cell_length_b     6.01818
_cell_length_c     6.01818
_cell_angle_alpha  116.51196
_cell_angle_beta   116.51196
_cell_angle_gamma  96.15571
_cell_volume       161.24568
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.94045 0.94045 0.68457 1.00000
  Co2 Co 0.25587 0.25587 0.31543 1.00000
  Co3 Co 0.74413 0.05955 0.00000 1.00000
  Co4 Co 0.05955 0.74413 0.00000 1.00000
  Si1 Si 0.37751 0.00100 0.00000 1.00000
  Si2 Si 0.00100 0.37751 0.00000 1.00000
  Si3 Si 0.99900 0.99900 0.37651 1.00000
  Si4 Si 0.62249 0.62249 0.62349 1.00000
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