Mn20(AlC2)3

Alexandria ALEX

Alex-ID: agm078607019 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Mn20(AlC2)3

Alex-ID

agm078607019

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

286.58

Å³

Cell a

7.4004

Cell b

7.4004

Cell c

7.4004

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn20(AlC2)3

20.00 · 69.0%

3.00 · 10.3%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0264

eV/atom

Formation energy

-0.1075

eV/atom

Corrected total energy

-253.0880

Raw total energy

-253.0880

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

26.6376

Total magnetisation

16.3372

μB

Additional Information

Prototype ID

A3B6C20_8_spg2

Decomposition

Mn3AlC C Mn23C6

Computed at

2025-01-09 00:59:19

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: agm078607019).

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 agm078607019
data_agm078607019
_cell_length_a     7.40036
_cell_length_b     7.40036
_cell_length_c     7.40036
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       286.57883
_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 0.34207 0.00000 0.00000 1.00000
  Mn2 Mn 0.65793 0.00000 0.00000 1.00000
  Mn3 Mn 0.34207 0.00000 0.65793 1.00000
  Mn4 Mn 0.65793 0.00000 0.34207 1.00000
  Mn5 Mn 0.00000 0.34207 0.65793 1.00000
  Mn6 Mn 0.00000 0.65793 0.34207 1.00000
  Mn7 Mn 0.00000 0.34207 0.00000 1.00000
  Mn8 Mn 0.00000 0.65793 0.00000 1.00000
  Mn9 Mn 0.65793 0.34207 0.00000 1.00000
  Mn10 Mn 0.34207 0.65793 0.00000 1.00000
  Mn11 Mn 0.00000 0.00000 0.34207 1.00000
  Mn12 Mn 0.00000 0.00000 0.65793 1.00000
  Mn13 Mn 0.38563 0.38563 0.84312 1.00000
  Mn14 Mn 0.61437 0.61437 0.15688 1.00000
  Mn15 Mn 0.61437 0.15688 0.61437 1.00000
  Mn16 Mn 0.38563 0.84312 0.38563 1.00000
  Mn17 Mn 0.38563 0.38563 0.38563 1.00000
  Mn18 Mn 0.61437 0.61437 0.61437 1.00000
  Mn19 Mn 0.15688 0.61437 0.61437 1.00000
  Mn20 Mn 0.84312 0.38563 0.38563 1.00000
  Al1 Al 0.25000 0.25000 0.25000 1.00000
  Al2 Al 0.75000 0.75000 0.75000 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  C1 C 0.27538 0.27538 0.72462 1.00000
  C2 C 0.72462 0.72462 0.27538 1.00000
  C3 C 0.72462 0.27538 0.27538 1.00000
  C4 C 0.27538 0.72462 0.72462 1.00000
  C5 C 0.27538 0.72462 0.27538 1.00000
  C6 C 0.72462 0.27538 0.72462 1.00000

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