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Nd2Fe2I

Alexandria ALEX

Alex-ID: agm002211368 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Nd2Fe2I
Alex-ID
agm002211368
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
249.01
ų
Cell a
4.0138
Å
Cell b
4.0138
Å
Cell c
17.8478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Fe2I
I
2.00 · 20.0%
Nd
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4597
eV/atom
Corrected total energy
-60.6375
eV
Raw total energy
-60.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.8914
Total magnetisation
4.3041
μB

Additional Information

Prototype ID

AB2C2_110_spg194

Decomposition

Nd2Fe2I

Computed at

2018-07-10 08:46:37

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: agm002211368).

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 agm002211368
data_agm002211368
_cell_length_a     4.01376
_cell_length_b     4.01376
_cell_length_c     17.84779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.01042
_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
  I1 I 0.66667 0.33333 0.75000 1.00000
  I2 I 0.33333 0.66667 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.60683 1.00000
  Nd2 Nd 0.00000 0.00000 0.10683 1.00000
  Nd3 Nd 0.00000 0.00000 0.39317 1.00000
  Nd4 Nd 0.00000 0.00000 0.89317 1.00000
  Fe1 Fe 0.33333 0.66667 0.50264 1.00000
  Fe2 Fe 0.66667 0.33333 0.00264 1.00000
  Fe3 Fe 0.66667 0.33333 0.49736 1.00000
  Fe4 Fe 0.33333 0.66667 0.99736 1.00000
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