Mg11Mn2

Alexandria ALEX

Alex-ID: agm007756747 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Mg11Mn2

Alex-ID

agm007756747

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

542.35

Å³

Cell a

8.8981

Cell b

8.8981

Cell c

8.8981

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg11Mn2

22.00 · 84.6%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0945

eV/atom

Formation energy

0.0945

eV/atom

Corrected total energy

-69.3024

Raw total energy

-69.3024

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.6315

Total magnetisation

11.6886

μB

Additional Information

Prototype ID

A2B11_0_spg217

Decomposition

Mn Mg

Computed at

2024-05-29 17:18:40.299685

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: agm007756747).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007756747
data_agm007756747
_cell_length_a     8.89814
_cell_length_b     8.89814
_cell_length_c     8.89814
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       542.34590
_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
  Mg1 Mg 0.00000 0.35119 0.35119 1.00000
  Mg2 Mg 0.64881 0.00000 0.64881 1.00000
  Mg3 Mg 0.35119 0.35119 0.00000 1.00000
  Mg4 Mg 0.35119 0.00000 0.35119 1.00000
  Mg5 Mg 0.64881 0.64881 0.00000 1.00000
  Mg6 Mg 0.00000 0.64881 0.64881 1.00000
  Mg7 Mg 0.20735 0.20735 0.20735 1.00000
  Mg8 Mg 0.79265 0.00000 0.00000 1.00000
  Mg9 Mg 0.00000 0.00000 0.79265 1.00000
  Mg10 Mg 0.00000 0.79265 0.00000 1.00000
  Mg11 Mg 0.74151 0.38869 0.74151 1.00000
  Mg12 Mg 0.25849 0.64718 0.00000 1.00000
  Mg13 Mg 0.00000 0.64718 0.25849 1.00000
  Mg14 Mg 0.25849 0.00000 0.64718 1.00000
  Mg15 Mg 0.74151 0.74151 0.38869 1.00000
  Mg16 Mg 0.00000 0.25849 0.64718 1.00000
  Mg17 Mg 0.64718 0.00000 0.25849 1.00000
  Mg18 Mg 0.64718 0.25849 0.00000 1.00000
  Mg19 Mg 0.38869 0.74151 0.74151 1.00000
  Mg20 Mg 0.35282 0.61131 0.35282 1.00000
  Mg21 Mg 0.35282 0.35282 0.61131 1.00000
  Mg22 Mg 0.61131 0.35282 0.35282 1.00000
  Mn1 Mn 0.00000 0.33492 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.33492 1.00000
  Mn3 Mn 0.33492 0.00000 0.00000 1.00000
  Mn4 Mn 0.66508 0.66508 0.66508 1.00000

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