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MnNbAl

Alexandria ALEX

Alex-ID: agm005691837 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MnNbAl
Alex-ID
agm005691837
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
86.40
ų
Cell a
4.9667
Å
Cell b
4.9667
Å
Cell c
4.9667
Å
α angle
89.89
°
β angle
122.05
°
γ angle
118.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbAl
Mn
2.00 · 33.3%
Nb
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2737
eV/atom
Corrected total energy
-47.6119
eV
Raw total energy
-47.6119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.5119
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn8Nb3Al Nb2Al NbAl3

Computed at

2023-06-16 20:42:34.854991

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: agm005691837).

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 agm005691837
data_agm005691837
_cell_length_a     4.96672
_cell_length_b     4.96672
_cell_length_c     4.96672
_cell_angle_alpha  89.88672
_cell_angle_beta   122.05070
_cell_angle_gamma  118.11921
_cell_volume       86.39614
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.25000 0.12358 0.37358 1.00000
  Nb2 Nb 0.75000 0.87642 0.62642 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
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