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Nd2Fe5C4

Alexandria ALEX

Alex-ID: agm005667032 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Fe5C4
Alex-ID
agm005667032
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
123.21
ų
Cell a
5.0344
Å
Cell b
5.3755
Å
Cell c
5.7346
Å
α angle
78.14
°
β angle
63.96
°
γ angle
62.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Fe5C4
Nd
2.00 · 18.2%
Fe
5.00 · 45.5%
C
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-89.9623
eV
Raw total energy
-89.9623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
3.4653
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Nd(FeC)2 Fe

Computed at

2023-06-21 10:40:30.002932

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: agm005667032).

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 agm005667032
data_agm005667032
_cell_length_a     5.03437
_cell_length_b     5.37548
_cell_length_c     5.73457
_cell_angle_alpha  78.13846
_cell_angle_beta   63.96317
_cell_angle_gamma  62.07785
_cell_volume       123.20697
_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 0.85226 1.00000 0.29548 1.00000
  Nd2 Nd 0.14774 0.00000 0.70452 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.25000 0.50000 0.50000 1.00000
  Fe5 Fe 0.75000 0.50000 0.50000 1.00000
  C1 C 0.46486 0.32916 0.74111 1.00000
  C2 C 0.53514 0.67084 0.25889 1.00000
  C3 C 0.20598 0.32916 0.25889 1.00000
  C4 C 0.79402 0.67084 0.74111 1.00000
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