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Nd2FeHIr

Alexandria ALEX

Alex-ID: agm007187565 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2FeHIr
Alex-ID
agm007187565
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.72
ų
Cell a
4.1361
Å
Cell b
5.9325
Å
Cell c
8.6131
Å
α angle
67.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2FeHIr
Nd
4.00 · 40.0%
Fe
2.00 · 20.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-63.9077
eV
Raw total energy
-63.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.9709
Total magnetisation
3.6999
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Nd2FeIr3 Nd5Ir3 NdH2 Fe

Computed at

2024-07-09 23:00:05.901988

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: agm007187565).

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 agm007187565
data_agm007187565
_cell_length_a     4.13610
_cell_length_b     5.93252
_cell_length_c     8.61314
_cell_angle_alpha  67.83063
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.72052
_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 0.25000 0.79394 0.42741 1.00000
  Nd2 Nd 0.25000 0.77984 0.92973 1.00000
  Nd3 Nd 0.75000 0.20606 0.57259 1.00000
  Nd4 Nd 0.75000 0.22016 0.07027 1.00000
  Fe1 Fe 0.75000 0.61276 0.21809 1.00000
  Fe2 Fe 0.25000 0.38724 0.78191 1.00000
  H1 H 0.75000 0.85184 0.03352 1.00000
  H2 H 0.25000 0.14816 0.96648 1.00000
  Ir1 Ir 0.75000 0.62071 0.70377 1.00000
  Ir2 Ir 0.25000 0.37929 0.29623 1.00000
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