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HEAS Data Platform · Materials Science Database

Nb4Fe3Si5

Alexandria ALEX

Alex-ID: agm005247740 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Nb4Fe3Si5
Alex-ID
agm005247740
Elements
3
Sites
72
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
983.18
ų
Cell a
4.9241
Å
Cell b
12.8712
Å
Cell c
15.5127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Fe3Si5
Nb
24.00 · 33.3%
Fe
18.00 · 25.0%
Si
30.00 · 41.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.6027
eV/atom
Corrected total energy
-600.0894
eV
Raw total energy
-600.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
49.5869
Total magnetisation
17.3970
μB

Additional Information

Prototype ID

A3B4C5_412_spg31

Decomposition

NbFeSi Nb4Fe4Si7 Nb5Si3

Computed at

2024-10-09 00:41:55

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: agm005247740).

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 agm005247740
data_agm005247740
_cell_length_a     4.92409
_cell_length_b     12.87116
_cell_length_c     15.51274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       983.17814
_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 0.50000 0.39403 0.29386 1.00000
  Nb2 Nb 0.00000 0.89403 0.70614 1.00000
  Nb3 Nb 0.50000 0.48561 0.09856 1.00000
  Nb4 Nb 0.00000 0.98561 0.90144 1.00000
  Nb5 Nb 0.00000 0.17320 0.02016 1.00000
  Nb6 Nb 0.50000 0.67320 0.97984 1.00000
  Nb7 Nb 0.50000 0.30021 0.99230 1.00000
  Nb8 Nb 0.00000 0.80021 0.00770 1.00000
  Nb9 Nb 0.50000 0.16232 0.30746 1.00000
  Nb10 Nb 0.00000 0.66232 0.69254 1.00000
  Nb11 Nb 0.50000 0.36623 0.81087 1.00000
  Nb12 Nb 0.00000 0.86623 0.18913 1.00000
  Nb13 Nb 0.00000 0.45980 0.54061 1.00000
  Nb14 Nb 0.50000 0.95980 0.45939 1.00000
  Nb15 Nb 0.00000 0.10113 0.41959 1.00000
  Nb16 Nb 0.50000 0.60113 0.58041 1.00000
  Nb17 Nb 0.50000 0.32844 0.59646 1.00000
  Nb18 Nb 0.00000 0.82844 0.40354 1.00000
  Nb19 Nb 0.00000 0.09815 0.19605 1.00000
  Nb20 Nb 0.50000 0.59815 0.80395 1.00000
  Nb21 Nb 0.00000 0.49063 0.21090 1.00000
  Nb22 Nb 0.50000 0.99063 0.78910 1.00000
  Nb23 Nb 0.00000 0.29237 0.71064 1.00000
  Nb24 Nb 0.50000 0.79237 0.28936 1.00000
  Fe1 Fe 0.25059 0.17738 0.85259 1.00000
  Fe2 Fe 0.74941 0.17738 0.85259 1.00000
  Fe3 Fe 0.24941 0.67738 0.14741 1.00000
  Fe4 Fe 0.75059 0.67738 0.14741 1.00000
  Fe5 Fe 0.24921 0.30192 0.42950 1.00000
  Fe6 Fe 0.75079 0.30192 0.42950 1.00000
  Fe7 Fe 0.25079 0.80192 0.57050 1.00000
  Fe8 Fe 0.74921 0.80192 0.57050 1.00000
  Fe9 Fe 0.24848 0.09954 0.61010 1.00000
  Fe10 Fe 0.75152 0.09954 0.61010 1.00000
  Fe11 Fe 0.25152 0.59954 0.38990 1.00000
  Fe12 Fe 0.74848 0.59954 0.38990 1.00000
  Fe13 Fe 0.00000 0.48319 0.81738 1.00000
  Fe14 Fe 0.50000 0.98319 0.18262 1.00000
  Fe15 Fe 0.25216 0.29793 0.16705 1.00000
  Fe16 Fe 0.74784 0.29793 0.16705 1.00000
  Fe17 Fe 0.24784 0.79793 0.83295 1.00000
  Fe18 Fe 0.75216 0.79793 0.83295 1.00000
  Si1 Si 0.00000 0.26777 0.29757 1.00000
  Si2 Si 0.50000 0.76777 0.70243 1.00000
  Si3 Si 0.00000 0.24520 0.54820 1.00000
  Si4 Si 0.50000 0.74520 0.45180 1.00000
  Si5 Si 0.00000 0.08871 0.74835 1.00000
  Si6 Si 0.50000 0.58871 0.25165 1.00000
  Si7 Si 0.25106 0.47534 0.68973 1.00000
  Si8 Si 0.74894 0.47534 0.68973 1.00000
  Si9 Si 0.24894 0.97534 0.31027 1.00000
  Si10 Si 0.75106 0.97534 0.31027 1.00000
  Si11 Si 0.50000 0.45651 0.45980 1.00000
  Si12 Si 0.00000 0.95651 0.54020 1.00000
  Si13 Si 0.50000 0.18870 0.72268 1.00000
  Si14 Si 0.00000 0.68870 0.27732 1.00000
  Si15 Si 0.50000 0.08997 0.95100 1.00000
  Si16 Si 0.00000 0.58997 0.04900 1.00000
  Si17 Si 0.50000 0.15435 0.12633 1.00000
  Si18 Si 0.00000 0.65435 0.87367 1.00000
  Si19 Si 0.50000 0.16384 0.48486 1.00000
  Si20 Si 0.00000 0.66384 0.51514 1.00000
  Si21 Si 0.00000 0.44063 0.37213 1.00000
  Si22 Si 0.50000 0.94063 0.62787 1.00000
  Si23 Si 0.00000 0.32026 0.88694 1.00000
  Si24 Si 0.50000 0.82026 0.11306 1.00000
  Si25 Si 0.00000 0.37902 0.06204 1.00000
  Si26 Si 0.50000 0.87902 0.93796 1.00000
  Si27 Si 0.26713 0.48671 0.93542 1.00000
  Si28 Si 0.73287 0.48671 0.93542 1.00000
  Si29 Si 0.23287 0.98671 0.06458 1.00000
  Si30 Si 0.76713 0.98671 0.06458 1.00000
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