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MnNb2FeSb2

Alexandria ALEX

Alex-ID: agm012806019 · Space group: R3m (#160)

Basic Information

Formula
MnNb2FeSb2
Alex-ID
agm012806019
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.59
ų
Cell a
7.3762
Å
Cell b
7.3762
Å
Cell c
7.3762
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2FeSb2
Mn
1.00 · 16.7%
Nb
2.00 · 33.3%
Fe
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.2267
eV/atom
Corrected total energy
-47.3765
eV
Raw total energy
-47.3765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2359
Total magnetisation
1.0074
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

Mn2Nb NbFeSb NbSb2

Computed at

2025-04-13 23:24:01

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: agm012806019).

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 agm012806019
data_agm012806019
_cell_length_a     7.37624
_cell_length_b     7.37624
_cell_length_c     7.37624
_cell_angle_alpha  33.44890
_cell_angle_beta   33.44890
_cell_angle_gamma  33.44890
_cell_volume       108.58707
_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
  Mn1 Mn 0.00051 0.00051 0.00051 1.00000
  Nb1 Nb 0.37537 0.37537 0.37537 1.00000
  Nb2 Nb 0.87447 0.87447 0.87447 1.00000
  Fe1 Fe 0.50001 0.50001 0.50001 1.00000
  Sb1 Sb 0.12546 0.12546 0.12546 1.00000
  Sb2 Sb 0.62410 0.62410 0.62410 1.00000
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