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MnIn

Alexandria ALEX

Alex-ID: agm005474770 · Space group: Cm (#8)

Basic Information

Formula
MnIn
Alex-ID
agm005474770
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.12
ų
Cell a
5.6120
Å
Cell b
5.6120
Å
Cell c
6.9369
Å
α angle
72.63
°
β angle
72.63
°
γ angle
32.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn
Mn
3.00 · 50.0%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2990
eV/atom
Formation energy
0.2990
eV/atom
Corrected total energy
-34.0235
eV
Raw total energy
-34.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
4.3609
Total magnetisation
9.9743
μB

Additional Information

Prototype ID

AB_1674_spg8

Decomposition

In Mn

Computed at

2023-03-21 14:22:22.113172

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: agm005474770).

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 agm005474770
data_agm005474770
_cell_length_a     5.61203
_cell_length_b     5.61203
_cell_length_c     6.93687
_cell_angle_alpha  72.62559
_cell_angle_beta   72.62559
_cell_angle_gamma  32.02314
_cell_volume       110.11692
_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 0.33935 0.33935 0.35717 1.00000
  Mn2 Mn 0.94783 0.94783 0.60026 1.00000
  Mn3 Mn 0.27978 0.27978 0.92289 1.00000
  In1 In 0.96813 0.96813 0.01008 1.00000
  In2 In 0.67461 0.67461 0.67430 1.00000
  In3 In 0.62362 0.62362 0.26863 1.00000
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