Navigation

HEAS Data Platform · Materials Science Database

NdAl2Fe3

Alexandria ALEX

Alex-ID: agm033851569 · Space group: Cmmm (#65)

Basic Information

Formula
NdAl2Fe3
Alex-ID
agm033851569
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
96.50
ų
Cell a
5.1826
Å
Cell b
5.1826
Å
Cell c
4.0362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2Fe3
Nd
1.00 · 16.7%
Al
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-39.0942
eV
Raw total energy
-39.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
6.2936
Total magnetisation
5.3241
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

NdAl4Fe9 NdAl2 NdAlFe2

Computed at

2024-09-13 13:53:17.394780

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: agm033851569).

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 agm033851569
data_agm033851569
_cell_length_a     5.18261
_cell_length_b     5.18261
_cell_length_c     4.03624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.10994
_cell_volume       96.50053
_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 0.00000 0.00000 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 0.65565 0.34435 0.00000 1.00000
  Fe2 Fe 0.34435 0.65565 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
Get direct link