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NdAl2(FeSi)4

Alexandria ALEX

Alex-ID: agm020031531 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
NdAl2(FeSi)4
Alex-ID
agm020031531
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
164.36
ų
Cell a
6.0527
Å
Cell b
6.0527
Å
Cell c
6.0527
Å
α angle
116.33
°
β angle
116.33
°
γ angle
96.49
°

Composition

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

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.4266
eV/atom
Corrected total energy
-72.4987
eV
Raw total energy
-72.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
8.7178
Total magnetisation
2.7506
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

AlFe3Si2 NdFeSi2 NdAlSi Al2(FeSi)3

Computed at

2025-01-30 15:26:04

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: agm020031531).

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 agm020031531
data_agm020031531
_cell_length_a     6.05274
_cell_length_b     6.05274
_cell_length_c     6.05274
_cell_angle_alpha  116.32566
_cell_angle_beta   116.32566
_cell_angle_gamma  96.49143
_cell_volume       164.36348
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.94888 0.24655 0.00000 1.00000
  Fe2 Fe 0.24655 0.94888 0.00000 1.00000
  Fe3 Fe 0.05112 0.05112 0.29767 1.00000
  Fe4 Fe 0.75345 0.75345 0.70233 1.00000
  Si1 Si 0.99982 0.99982 0.61504 1.00000
  Si2 Si 0.38478 0.38478 0.38496 1.00000
  Si3 Si 0.00018 0.61522 0.00000 1.00000
  Si4 Si 0.61522 0.00018 0.00000 1.00000
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