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NdFe10Mo2N

Alexandria ALEX

Alex-ID: agm005290290 · Space group: Immm (#71)

Basic Information

Formula
NdFe10Mo2N
Alex-ID
agm005290290
Elements
4
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.23
ų
Cell a
6.5899
Å
Cell b
6.5899
Å
Cell c
6.5899
Å
α angle
136.77
°
β angle
98.10
°
γ angle
97.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdFe10Mo2N
Nd
1.00 · 7.1%
Fe
10.00 · 71.4%
Mo
2.00 · 14.3%
N
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-120.2925
eV
Raw total energy
-120.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.0906
Total magnetisation
20.2987
μB

Additional Information

Prototype ID

ABC2D10_15_spg71

Decomposition

Fe2Mo NdN Fe

Computed at

2023-05-06 18:09:26.089272

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: agm005290290).

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 agm005290290
data_agm005290290
_cell_length_a     6.58989
_cell_length_b     6.58989
_cell_length_c     6.58989
_cell_angle_alpha  136.76718
_cell_angle_beta   98.10420
_cell_angle_gamma  97.49558
_cell_volume       182.23145
_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
  Fe1 Fe 0.22053 0.72053 0.50000 1.00000
  Fe2 Fe 0.77947 0.27947 0.50000 1.00000
  Fe3 Fe 0.77689 0.50000 0.27689 1.00000
  Fe4 Fe 0.22311 0.50000 0.72311 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.00000 1.00000
  Fe7 Fe 0.00000 0.50000 0.00000 1.00000
  Fe8 Fe 0.00000 0.00000 0.50000 1.00000
  Fe9 Fe 0.63877 0.63877 0.00000 1.00000
  Fe10 Fe 0.36123 0.36123 0.00000 1.00000
  Mo1 Mo 0.35998 0.00000 0.35998 1.00000
  Mo2 Mo 0.64002 0.00000 0.64002 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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