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Mn2NbGaIr

Alexandria ALEX

Alex-ID: agm001600751 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn2NbGaIr
Alex-ID
agm001600751
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
97.61
ų
Cell a
4.4879
Å
Cell b
4.8461
Å
Cell c
4.4879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NbGaIr
Mn
2.00 · 40.0%
Nb
1.00 · 20.0%
Ir
1.00 · 20.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
1.8292
eV/atom
Formation energy
1.4918
eV/atom
Corrected total energy
-32.8400
eV
Raw total energy
-32.8400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.7435
Total magnetisation
5.1102
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

NbGaIr Mn

Computed at

2016-09-19 16:44:09

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: agm001600751).

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 agm001600751
data_agm001600751
_cell_length_a     4.48794
_cell_length_b     4.84613
_cell_length_c     4.48794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.60902
_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 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
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