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MnNbNi

Alexandria ALEX

Alex-ID: agm005696750 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MnNbNi
Alex-ID
agm005696750
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
78.78
ų
Cell a
4.8432
Å
Cell b
4.8432
Å
Cell c
4.8432
Å
α angle
87.93
°
β angle
122.22
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbNi
Mn
2.00 · 33.3%
Nb
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-50.9595
eV
Raw total energy
-50.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
6.9710
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Nb7Ni6 Mn3Nb2Ni NbNi3

Computed at

2023-06-17 20:38:16.457558

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: agm005696750).

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 agm005696750
data_agm005696750
_cell_length_a     4.84318
_cell_length_b     4.84318
_cell_length_c     4.84318
_cell_angle_alpha  87.93024
_cell_angle_beta   122.22098
_cell_angle_gamma  120.19406
_cell_volume       78.77541
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.25000 0.12744 0.87744 1.00000
  Nb2 Nb 0.75000 0.87256 0.12256 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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