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MnSiNi

Alexandria ALEX

Alex-ID: agm005508952 · Space group: Pnma (#62)

Basic Information

Formula
MnSiNi
Alex-ID
agm005508952
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
138.33
ų
Cell a
3.4244
Å
Cell b
5.2819
Å
Cell c
7.6480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiNi
Ni
4.00 · 33.3%
Si
4.00 · 33.3%
Mn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.2998
eV/atom
Corrected total energy
-85.1031
eV
Raw total energy
-85.1031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
7.4593
Total magnetisation
10.5091
μB

Additional Information

Prototype ID

ABC_740_spg62

Decomposition

MnSiNi

Computed at

2023-05-02 07:11:48

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: agm005508952).

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 agm005508952
data_agm005508952
_cell_length_a     3.42442
_cell_length_b     5.28188
_cell_length_c     7.64802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.33258
_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 0.25000 0.12678 0.58651 1.00000
  Ni2 Ni 0.75000 0.37322 0.08651 1.00000
  Ni3 Ni 0.75000 0.87322 0.41349 1.00000
  Ni4 Ni 0.25000 0.62678 0.91349 1.00000
  Si1 Si 0.25000 0.12067 0.25285 1.00000
  Si2 Si 0.75000 0.37933 0.75285 1.00000
  Si3 Si 0.75000 0.87933 0.74715 1.00000
  Si4 Si 0.25000 0.62067 0.24715 1.00000
  Mn1 Mn 0.25000 0.12738 0.90947 1.00000
  Mn2 Mn 0.75000 0.37262 0.40947 1.00000
  Mn3 Mn 0.75000 0.87262 0.09053 1.00000
  Mn4 Mn 0.25000 0.62738 0.59053 1.00000
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