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Sc4MnAl3

Alexandria ALEX

Alex-ID: agm005995221 · Space group: Pmmm (#47)

Basic Information

Formula
Sc4MnAl3
Alex-ID
agm005995221
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
151.22
ų
Cell a
3.3171
Å
Cell b
4.7931
Å
Cell c
9.5107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4MnAl3
Sc
4.00 · 50.0%
Mn
1.00 · 12.5%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-48.3703
eV
Raw total energy
-48.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.2961
Total magnetisation
1.7032
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Sc2Al ScMn2 ScAl

Computed at

2023-09-14 01:13:47.592747

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: agm005995221).

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 agm005995221
data_agm005995221
_cell_length_a     3.31713
_cell_length_b     4.79313
_cell_length_c     9.51071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.21512
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.76092 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.23908 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.24688 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.75312 1.00000
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