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HEAS Data Platform · Materials Science Database

Sc4MnSi7

Alexandria ALEX

Alex-ID: agm005279537 · Space group: Pmm2 (#25)

Basic Information

Formula
Sc4MnSi7
Alex-ID
agm005279537
Elements
3
Sites
12
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
197.63
ų
Cell a
3.6720
Å
Cell b
3.8491
Å
Cell c
13.9824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4MnSi7
Sc
4.00 · 33.3%
Mn
1.00 · 8.3%
Si
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2137
eV/atom
Formation energy
-0.4426
eV/atom
Corrected total energy
-77.7677
eV
Raw total energy
-77.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.7423
Total magnetisation
1.5580
μB

Additional Information

Prototype ID

AB4C7_55_spg25

Decomposition

Mn4Si7 Si ScSi

Computed at

2023-05-06 05:33:48.364027

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: agm005279537).

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 agm005279537
data_agm005279537
_cell_length_a     3.67202
_cell_length_b     3.84911
_cell_length_c     13.98244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.62806
_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 0.11203 1.00000
  Sc2 Sc 0.00000 0.50000 0.59612 1.00000
  Sc3 Sc 0.50000 0.50000 0.41386 1.00000
  Sc4 Sc 0.50000 0.00000 0.90020 1.00000
  Mn1 Mn 0.00000 0.00000 0.40358 1.00000
  Si1 Si 0.00000 0.50000 0.26810 1.00000
  Si2 Si 0.00000 0.00000 0.74282 1.00000
  Si3 Si 0.50000 0.00000 0.26817 1.00000
  Si4 Si 0.50000 0.50000 0.75237 1.00000
  Si5 Si 0.00000 0.50000 0.94460 1.00000
  Si6 Si 0.50000 0.50000 0.05528 1.00000
  Si7 Si 0.50000 0.00000 0.54288 1.00000
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