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Nd2MnFe2

Alexandria ALEX

Alex-ID: agm002376576 · Space group: Immm (#71)

Basic Information

Formula
Nd2MnFe2
Alex-ID
agm002376576
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
95.52
ų
Cell a
3.9718
Å
Cell b
5.7192
Å
Cell c
5.7192
Å
α angle
52.91
°
β angle
69.67
°
γ angle
69.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MnFe2
Mn
1.00 · 20.0%
Nd
2.00 · 40.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
0.1896
eV/atom
Corrected total energy
-34.6918
eV
Raw total energy
-34.6918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
7.8230
Total magnetisation
2.6922
μB

Additional Information

Prototype ID

AB2C2_47_spg71

Decomposition

Nd Mn Fe

Computed at

2019-04-26 03:15:20

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: agm002376576).

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 agm002376576
data_agm002376576
_cell_length_a     3.97182
_cell_length_b     5.71920
_cell_length_c     5.71919
_cell_angle_alpha  52.91417
_cell_angle_beta   69.66973
_cell_angle_gamma  69.66976
_cell_volume       95.51520
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.80867 0.69131 0.69131 1.00000
  Nd2 Nd 0.19133 0.30869 0.30869 1.00000
  Fe1 Fe 0.50000 0.24419 0.75581 1.00000
  Fe2 Fe 0.50000 0.75581 0.24419 1.00000
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