Mg(Mn11C3)2

Alexandria ALEX

Alex-ID: agm005581007 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Mg(Mn11C3)2

Alex-ID

agm005581007

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

283.43

Å³

Cell a

7.3732

Cell b

7.3732

Cell c

7.3732

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(Mn11C3)2

1.00 · 3.4%

22.00 · 75.9%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0290

eV/atom

Formation energy

-0.0503

eV/atom

Corrected total energy

-260.1257

Raw total energy

-260.1257

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

26.9430

Total magnetisation

11.3901

μB

Additional Information

Prototype ID

AB6C22_1_spg225

Decomposition

Mg Mn23C6 C

Computed at

2023-06-08 15:28:40.493224

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: agm005581007).

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 agm005581007
data_agm005581007
_cell_length_a     7.37319
_cell_length_b     7.37319
_cell_length_c     7.37319
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       283.43339
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.75000 0.75000 1.00000
  Mn2 Mn 0.25000 0.25000 0.25000 1.00000
  Mn3 Mn 0.61734 0.61734 0.14798 1.00000
  Mn4 Mn 0.61734 0.61734 0.61734 1.00000
  Mn5 Mn 0.61734 0.14798 0.61734 1.00000
  Mn6 Mn 0.14798 0.61734 0.61734 1.00000
  Mn7 Mn 0.38266 0.38266 0.85202 1.00000
  Mn8 Mn 0.38266 0.38266 0.38266 1.00000
  Mn9 Mn 0.38266 0.85202 0.38266 1.00000
  Mn10 Mn 0.85202 0.38266 0.38266 1.00000
  Mn11 Mn 0.65436 0.00000 0.34564 1.00000
  Mn12 Mn 0.00000 0.65436 0.34564 1.00000
  Mn13 Mn 1.00000 1.00000 0.34564 1.00000
  Mn14 Mn 0.00000 0.65436 1.00000 1.00000
  Mn15 Mn 0.65436 0.00000 0.00000 1.00000
  Mn16 Mn 0.00000 0.00000 0.65436 1.00000
  Mn17 Mn 1.00000 0.34564 0.00000 1.00000
  Mn18 Mn 1.00000 0.34564 0.65436 1.00000
  Mn19 Mn 0.65436 0.34564 0.00000 1.00000
  Mn20 Mn 0.34564 1.00000 0.65436 1.00000
  Mn21 Mn 0.34564 1.00000 1.00000 1.00000
  Mn22 Mn 0.34564 0.65436 1.00000 1.00000
  C1 C 0.27437 0.72563 0.27437 1.00000
  C2 C 0.72563 0.27437 0.27437 1.00000
  C3 C 0.72563 0.72563 0.27437 1.00000
  C4 C 0.72563 0.27437 0.72563 1.00000
  C5 C 0.27437 0.72563 0.72563 1.00000
  C6 C 0.27437 0.27437 0.72563 1.00000

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