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HEAS Data Platform · Materials Science Database

Mn2NiAs

Alexandria ALEX

Alex-ID: agm002854635 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Mn2NiAs
Alex-ID
agm002854635
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.71
ų
Cell a
6.6284
Å
Cell b
6.6284
Å
Cell c
5.3323
Å
α angle
51.57
°
β angle
51.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NiAs
Ni
2.00 · 25.0%
As
2.00 · 25.0%
Mn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4255
eV/atom
Formation energy
0.2277
eV/atom
Corrected total energy
-55.7234
eV
Raw total energy
-55.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9334
Total magnetisation
12.0994
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn3Ni5 Mn4Ni2As3 Mn

Computed at

2023-03-26 06:32:14.991853

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: agm002854635).

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 agm002854635
data_agm002854635
_cell_length_a     6.62844
_cell_length_b     6.62844
_cell_length_c     5.33228
_cell_angle_alpha  51.57140
_cell_angle_beta   51.57140
_cell_angle_gamma  90.00000
_cell_volume       111.71498
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.62265 0.12500 0.25000 1.00000
  Mn2 Mn 0.12735 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.37735 0.75000 1.00000
  Mn4 Mn 0.87500 0.87265 0.75000 1.00000
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