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ScMnAl

Alexandria ALEX

Alex-ID: agm005691684 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ScMnAl
Alex-ID
agm005691684
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
99.93
ų
Cell a
5.1894
Å
Cell b
5.1894
Å
Cell c
5.1894
Å
α angle
91.33
°
β angle
118.94
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnAl
Sc
2.00 · 33.3%
Mn
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-40.3055
eV
Raw total energy
-40.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.8258
Total magnetisation
3.9696
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Sc2MnAl3 ScMn2

Computed at

2023-06-16 21:01:23.588977

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: agm005691684).

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 agm005691684
data_agm005691684
_cell_length_a     5.18939
_cell_length_b     5.18939
_cell_length_c     5.18939
_cell_angle_alpha  91.32972
_cell_angle_beta   118.93862
_cell_angle_gamma  119.53280
_cell_volume       99.92654
_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 0.25000 0.11866 0.86866 1.00000
  Sc2 Sc 0.75000 0.88134 0.13134 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
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