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MnNb4Si3

Alexandria ALEX

Alex-ID: agm006095073 · Space group: I4/mcm (#140)

Basic Information

Formula
MnNb4Si3
Alex-ID
agm006095073
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
245.32
ų
Cell a
4.9768
Å
Cell b
7.4488
Å
Cell c
7.4488
Å
α angle
83.59
°
β angle
70.48
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb4Si3
Nb
8.00 · 50.0%
Mn
2.00 · 12.5%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.6196
eV/atom
Corrected total energy
-141.3487
eV
Raw total energy
-141.3487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1178
Total magnetisation
4.3523
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

MnNbSi NbSi2 Nb5Si3

Computed at

2023-10-05 15:19:08.296900

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: agm006095073).

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 agm006095073
data_agm006095073
_cell_length_a     4.97679
_cell_length_b     7.44881
_cell_length_c     7.44881
_cell_angle_alpha  83.59243
_cell_angle_beta   70.48425
_cell_angle_gamma  70.48424
_cell_volume       245.31910
_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 0.41843 0.30047 0.86267 1.00000
  Nb2 Nb 0.58157 0.69953 0.13733 1.00000
  Nb3 Nb 0.71890 0.86267 0.69953 1.00000
  Nb4 Nb 0.08157 0.13733 0.69953 1.00000
  Nb5 Nb 0.28110 0.13733 0.30047 1.00000
  Nb6 Nb 0.91843 0.86267 0.30047 1.00000
  Nb7 Nb 0.78110 0.30047 0.13733 1.00000
  Nb8 Nb 0.21890 0.69953 0.86267 1.00000
  Mn1 Mn 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.25000 0.50000 0.50000 1.00000
  Si1 Si 0.75000 0.00000 0.00000 1.00000
  Si2 Si 0.25000 0.00000 0.00000 1.00000
  Si3 Si 0.34806 0.80388 0.50000 1.00000
  Si4 Si 0.65194 0.19612 0.50000 1.00000
  Si5 Si 0.15194 0.50000 0.19612 1.00000
  Si6 Si 0.84806 0.50000 0.80388 1.00000
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