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MnIn2

Alexandria ALEX

Alex-ID: agm005504970 · Space group: P-62m (#189)

Basic Information

Formula
MnIn2
Alex-ID
agm005504970
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
193.97
ų
Cell a
7.9296
Å
Cell b
7.9296
Å
Cell c
3.5620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn2
Mn
3.00 · 33.3%
In
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3059
eV/atom
Formation energy
0.3059
eV/atom
Corrected total energy
-41.3738
eV
Raw total energy
-41.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9974
Total magnetisation
11.1842
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

In Mn

Computed at

2023-03-19 13:52:27.246728

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: agm005504970).

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 agm005504970
data_agm005504970
_cell_length_a     7.92964
_cell_length_b     7.92964
_cell_length_c     3.56201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.96889
_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 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.66667 0.33333 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  In1 In 0.27855 0.00000 0.00000 1.00000
  In2 In 0.00000 0.27855 0.00000 1.00000
  In3 In 0.72145 0.72145 0.00000 1.00000
  In4 In 0.61505 0.00000 0.50000 1.00000
  In5 In 0.00000 0.61505 0.50000 1.00000
  In6 In 0.38495 0.38495 0.50000 1.00000
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