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Nb8FeCo3

Alexandria ALEX

Alex-ID: agm014339557 · Space group: C2 (#5)

Basic Information

Formula
Nb8FeCo3
Alex-ID
agm014339557
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
188.89
ų
Cell a
5.0132
Å
Cell b
5.0132
Å
Cell c
7.9149
Å
α angle
81.36
°
β angle
98.64
°
γ angle
104.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8FeCo3
Nb
8.00 · 66.7%
Fe
1.00 · 8.3%
Co
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.1470
eV/atom
Corrected total energy
-112.1564
eV
Raw total energy
-112.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_253_spg65

Decomposition

Nb6Fe7 Nb2Co Nb

Computed at

2025-01-14 12:28:36

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: agm014339557).

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 agm014339557
data_agm014339557
_cell_length_a     5.01320
_cell_length_b     5.01320
_cell_length_c     7.91486
_cell_angle_alpha  81.35639
_cell_angle_beta   98.64361
_cell_angle_gamma  104.71701
_cell_volume       188.89473
_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
  Nb1 Nb 0.29012 0.70194 0.95551 1.00000
  Nb2 Nb 0.19918 0.78919 0.54514 1.00000
  Nb3 Nb 0.12692 0.21901 0.79445 1.00000
  Nb4 Nb 0.21901 0.12692 0.20555 1.00000
  Nb5 Nb 0.63126 0.71705 0.29495 1.00000
  Nb6 Nb 0.71705 0.63126 0.70505 1.00000
  Nb7 Nb 0.78919 0.19918 0.45486 1.00000
  Nb8 Nb 0.70194 0.29012 0.04449 1.00000
  Fe1 Fe 0.83611 0.83611 0.00000 1.00000
  Co1 Co 0.08661 0.58199 0.25100 1.00000
  Co2 Co 0.33361 0.33361 0.50000 1.00000
  Co3 Co 0.58199 0.08661 0.74900 1.00000
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