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Sc2Mn2Al2C

Alexandria ALEX

Alex-ID: agm023005807 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Mn2Al2C
Alex-ID
agm023005807
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.08
ų
Cell a
5.5827
Å
Cell b
5.5827
Å
Cell c
7.2770
Å
α angle
58.61
°
β angle
121.39
°
γ angle
146.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn2Al2C
Sc
2.00 · 28.6%
Mn
2.00 · 28.6%
Al
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.3600
eV/atom
Corrected total energy
-50.2372
eV
Raw total energy
-50.2372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.0808
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

ScAl2 Mn2Al Sc2Mn2C3 Sc3AlC

Computed at

2025-03-02 07:41:09

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: agm023005807).

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 agm023005807
data_agm023005807
_cell_length_a     5.58270
_cell_length_b     5.58270
_cell_length_c     7.27704
_cell_angle_alpha  58.61028
_cell_angle_beta   121.38972
_cell_angle_gamma  146.48568
_cell_volume       105.07953
_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
  Sc1 Sc 0.43593 0.56407 0.73928 1.00000
  Sc2 Sc 0.56407 0.43593 0.26072 1.00000
  Mn1 Mn 0.81028 0.18972 0.94586 1.00000
  Mn2 Mn 0.18972 0.81028 0.05414 1.00000
  Al1 Al 0.86206 0.13794 0.33833 1.00000
  Al2 Al 0.13794 0.86206 0.66167 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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