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Mn2NbAl5

Alexandria ALEX

Alex-ID: agm002198130 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2NbAl5
Alex-ID
agm002198130
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.48
ų
Cell a
3.9071
Å
Cell b
3.9071
Å
Cell c
8.1157
Å
α angle
103.94
°
β angle
103.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NbAl5
Nb
1.00 · 12.5%
Mn
2.00 · 25.0%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.3316
eV/atom
Corrected total energy
-49.7895
eV
Raw total energy
-49.7895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.4542
Total magnetisation
4.1798
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

NbAl3 MnAl

Computed at

2018-12-28 23:37:35

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: agm002198130).

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 agm002198130
data_agm002198130
_cell_length_a     3.90710
_cell_length_b     3.90710
_cell_length_c     8.11566
_cell_angle_alpha  103.94174
_cell_angle_beta   103.94082
_cell_angle_gamma  90.00000
_cell_volume       116.47602
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.24550 0.24550 0.49090 1.00000
  Mn2 Mn 0.75450 0.75450 0.50910 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.63921 0.13915 0.27844 1.00000
  Al3 Al 0.13915 0.63921 0.27844 1.00000
  Al4 Al 0.36079 0.86085 0.72156 1.00000
  Al5 Al 0.86085 0.36079 0.72156 1.00000
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