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Nb4FeC2

Alexandria ALEX

Alex-ID: agm006077205 · Space group: Cmcm (#63)

Basic Information

Formula
Nb4FeC2
Alex-ID
agm006077205
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.60
ų
Cell a
3.1821
Å
Cell b
5.5588
Å
Cell c
11.2458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4FeC2
C
4.00 · 28.6%
Nb
8.00 · 57.1%
Fe
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.3837
eV/atom
Corrected total energy
-139.7510
eV
Raw total energy
-139.7510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.5175
Total magnetisation
1.3777
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

NbFe2 Nb6C5 Nb2C

Computed at

2023-09-05 00:53:49

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: agm006077205).

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 agm006077205
data_agm006077205
_cell_length_a     3.18211
_cell_length_b     5.55879
_cell_length_c     11.24583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63198
_cell_volume       190.60129
_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
  C1 C 0.13554 0.27108 0.43745 1.00000
  C2 C 0.86446 0.72892 0.93745 1.00000
  C3 C 0.13554 0.27108 0.06255 1.00000
  C4 C 0.86446 0.72892 0.56255 1.00000
  Nb1 Nb 0.76977 0.53954 0.11032 1.00000
  Nb2 Nb 0.76977 0.53954 0.38968 1.00000
  Nb3 Nb 0.23023 0.46046 0.88968 1.00000
  Nb4 Nb 0.23023 0.46046 0.61032 1.00000
  Nb5 Nb 0.93112 0.86223 0.75000 1.00000
  Nb6 Nb 0.06888 0.13777 0.25000 1.00000
  Nb7 Nb 0.50000 0.00000 0.00000 1.00000
  Nb8 Nb 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.60695 0.21391 0.75000 1.00000
  Fe2 Fe 0.39305 0.78609 0.25000 1.00000
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