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Mn3(InNi)2

Alexandria ALEX

Alex-ID: agm008690218 · Space group: Immm (#71)

Basic Information

Formula
Mn3(InNi)2
Alex-ID
agm008690218
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
108.88
ų
Cell a
10.0207
Å
Cell b
10.0207
Å
Cell c
10.0207
Å
α angle
163.65
°
β angle
157.38
°
γ angle
28.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(InNi)2
Mn
3.00 · 42.9%
In
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3312
eV/atom
Formation energy
0.2372
eV/atom
Corrected total energy
-42.9556
eV
Raw total energy
-42.9556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.1541
Total magnetisation
10.6556
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

InNi Mn

Computed at

2024-05-30 00:07:19.623712

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: agm008690218).

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 agm008690218
data_agm008690218
_cell_length_a     10.02065
_cell_length_b     10.02065
_cell_length_c     10.02065
_cell_angle_alpha  163.65323
_cell_angle_beta   157.38050
_cell_angle_gamma  28.03566
_cell_volume       108.87557
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.28564 0.28564 0.00000 1.00000
  Mn3 Mn 0.71436 0.71436 0.00000 1.00000
  In1 In 0.85738 0.85738 0.00000 1.00000
  In2 In 0.14262 0.14262 0.00000 1.00000
  Ni1 Ni 0.44024 0.94024 0.50000 1.00000
  Ni2 Ni 0.55976 0.05976 0.50000 1.00000
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