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HEAS Data Platform · Materials Science Database

Mn3AlNi3

Alexandria ALEX

Alex-ID: agm005991937 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3AlNi3
Alex-ID
agm005991937
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.64
ų
Cell a
5.8649
Å
Cell b
5.8649
Å
Cell c
5.4559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AlNi3
Mn
6.00 · 42.9%
Al
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-97.6789
eV
Raw total energy
-97.6789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
8.5583
Total magnetisation
24.9123
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

MnAlNi2 Mn3Ni5 Mn

Computed at

2023-08-04 15:56:03.788573

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: agm005991937).

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 agm005991937
data_agm005991937
_cell_length_a     5.86485
_cell_length_b     5.86485
_cell_length_c     5.45589
_cell_angle_alpha  90.00033
_cell_angle_beta   90.00033
_cell_angle_gamma  89.10523
_cell_volume       187.64070
_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 0.25772 0.25772 0.50000 1.00000
  Mn2 Mn 0.26137 0.73863 0.50000 1.00000
  Mn3 Mn 0.73863 0.26137 0.50000 1.00000
  Mn4 Mn 0.26962 0.73038 0.00000 1.00000
  Mn5 Mn 0.73038 0.26962 1.00000 1.00000
  Mn6 Mn 0.74228 0.74228 0.50000 1.00000
  Al1 Al 0.25614 0.25614 0.00002 1.00000
  Al2 Al 0.74386 0.74386 0.99998 1.00000
  Ni1 Ni 0.00001 0.00001 0.75051 1.00000
  Ni2 Ni 0.50001 1.00000 0.24907 1.00000
  Ni3 Ni 1.00000 0.50001 0.24907 1.00000
  Ni4 Ni 0.49999 0.00000 0.75093 1.00000
  Ni5 Ni 0.00000 0.49999 0.75093 1.00000
  Ni6 Ni 0.99999 0.99999 0.24949 1.00000
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