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MnIn

Alexandria ALEX

Alex-ID: agm004463643 · Space group: Pm-3n (#223)

Basic Information

Formula
MnIn
Alex-ID
agm004463643
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
442.51
ų
Cell a
7.6203
Å
Cell b
7.6203
Å
Cell c
7.6203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn
Mn
6.00 · 50.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
1.1781
eV/atom
Formation energy
1.1781
eV/atom
Corrected total energy
-57.4979
eV
Raw total energy
-57.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1553
Total magnetisation
22.4644
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

In Mn

Computed at

2022-05-30 08:54:50.239799

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: agm004463643).

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 agm004463643
data_agm004463643
_cell_length_a     7.62034
_cell_length_b     7.62034
_cell_length_c     7.62034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.51077
_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 0.25000 0.50000 0.00000 1.00000
  Mn2 Mn 0.75000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.25000 1.00000
  Mn4 Mn 0.50000 0.00000 0.75000 1.00000
  Mn5 Mn 0.00000 0.25000 0.50000 1.00000
  Mn6 Mn 0.00000 0.75000 0.50000 1.00000
  In1 In 0.25000 0.00000 0.50000 1.00000
  In2 In 0.75000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.25000 1.00000
  In4 In 0.00000 0.50000 0.75000 1.00000
  In5 In 0.50000 0.25000 0.00000 1.00000
  In6 In 0.50000 0.75000 0.00000 1.00000
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