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Nb4FeMo3

Alexandria ALEX

Alex-ID: agm005999983 · Space group: Pmmm (#47)

Basic Information

Formula
Nb4FeMo3
Alex-ID
agm005999983
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
131.23
ų
Cell a
3.2093
Å
Cell b
4.5331
Å
Cell c
9.0201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4FeMo3
Mo
3.00 · 37.5%
Nb
4.00 · 50.0%
Fe
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-82.0193
eV
Raw total energy
-82.0193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.5747
Total magnetisation
0.5558
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Nb3Mo2 Nb6Fe7 NbMo

Computed at

2023-09-24 10:48:54.021001

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: agm005999983).

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 agm005999983
data_agm005999983
_cell_length_a     3.20932
_cell_length_b     4.53311
_cell_length_c     9.02007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.22584
_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
  Mo1 Mo 0.50000 0.00000 0.24399 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.75601 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.75725 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.24275 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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