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Mn2In

Alexandria ALEX

Alex-ID: agm005446323 · Space group: C2/m (#12)

Basic Information

Formula
Mn2In
Alex-ID
agm005446323
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.18
ų
Cell a
5.2846
Å
Cell b
5.2846
Å
Cell c
5.9422
Å
α angle
71.97
°
β angle
71.97
°
γ angle
35.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2In
Mn
4.00 · 66.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3359
eV/atom
Formation energy
0.3359
eV/atom
Corrected total energy
-40.2023
eV
Raw total energy
-40.2023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.5058
Total magnetisation
9.3086
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

In Mn

Computed at

2023-03-21 13:19:44.962449

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: agm005446323).

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 agm005446323
data_agm005446323
_cell_length_a     5.28464
_cell_length_b     5.28464
_cell_length_c     5.94224
_cell_angle_alpha  71.97183
_cell_angle_beta   71.97183
_cell_angle_gamma  35.97690
_cell_volume       92.18428
_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 0.84503 0.84503 0.56941 1.00000
  Mn2 Mn 0.50815 0.50815 0.28966 1.00000
  Mn3 Mn 0.49185 0.49185 0.71034 1.00000
  Mn4 Mn 0.15497 0.15497 0.43059 1.00000
  In1 In 0.15805 0.15805 0.89711 1.00000
  In2 In 0.84195 0.84195 0.10289 1.00000
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