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HEAS Data Platform · Materials Science Database

Mn22GaC6

Alexandria ALEX

Alex-ID: agm005580935 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Mn22GaC6
Alex-ID
agm005580935
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
282.99
ų
Cell a
7.3693
Å
Cell b
7.3693
Å
Cell c
7.3693
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn22GaC6
Mn
22.00 · 75.9%
Ga
1.00 · 3.4%
C
6.00 · 20.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-262.5124
eV
Raw total energy
-262.5124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0432
Total magnetisation
11.8886
μB

Additional Information

Prototype ID

AB6C22_1_spg225

Decomposition

MnGa2 Mn2GaC Mn23C6

Computed at

2023-06-08 15:24:04.536813

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: agm005580935).

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 agm005580935
data_agm005580935
_cell_length_a     7.36935
_cell_length_b     7.36935
_cell_length_c     7.36934
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       282.99041
_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 0.75000 0.75000 0.75000 1.00000
  Mn2 Mn 0.25000 0.25000 0.25000 1.00000
  Mn3 Mn 0.61765 0.61765 0.14705 1.00000
  Mn4 Mn 0.61765 0.61765 0.61765 1.00000
  Mn5 Mn 0.61765 0.14705 0.61765 1.00000
  Mn6 Mn 0.14705 0.61765 0.61765 1.00000
  Mn7 Mn 0.38235 0.38235 0.85295 1.00000
  Mn8 Mn 0.38235 0.38235 0.38235 1.00000
  Mn9 Mn 0.38235 0.85295 0.38235 1.00000
  Mn10 Mn 0.85295 0.38235 0.38235 1.00000
  Mn11 Mn 0.65791 1.00000 0.34209 1.00000
  Mn12 Mn 0.00000 0.65791 0.34209 1.00000
  Mn13 Mn 0.00000 0.00000 0.34209 1.00000
  Mn14 Mn 0.00000 0.65791 0.00000 1.00000
  Mn15 Mn 0.65791 1.00000 1.00000 1.00000
  Mn16 Mn 0.00000 0.00000 0.65791 1.00000
  Mn17 Mn 0.00000 0.34209 0.00000 1.00000
  Mn18 Mn 0.00000 0.34209 0.65791 1.00000
  Mn19 Mn 0.65791 0.34209 1.00000 1.00000
  Mn20 Mn 0.34209 0.00000 0.65791 1.00000
  Mn21 Mn 0.34209 0.00000 0.00000 1.00000
  Mn22 Mn 0.34209 0.65791 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  C1 C 0.27891 0.72109 0.27891 1.00000
  C2 C 0.72109 0.27891 0.27891 1.00000
  C3 C 0.72109 0.72109 0.27891 1.00000
  C4 C 0.72109 0.27891 0.72109 1.00000
  C5 C 0.27891 0.72109 0.72109 1.00000
  C6 C 0.27891 0.27891 0.72109 1.00000
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