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Y3Sc(MnSi)4

Alexandria ALEX

Alex-ID: agm020903601 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Y3Sc(MnSi)4
Alex-ID
agm020903601
Elements
4
Sites
12
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
214.25
ų
Cell a
3.8878
Å
Cell b
3.8878
Å
Cell c
14.1751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Sc(MnSi)4
Y
3.00 · 25.0%
Sc
1.00 · 8.3%
Mn
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.5868
eV/atom
Corrected total energy
-91.1324
eV
Raw total energy
-91.1324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
8.0470
Total magnetisation
7.8807
μB

Additional Information

Prototype ID

AB3C4D4_4_spg99

Decomposition

Y2ScSi2 Y(Mn2Si)2

Computed at

2025-03-13 00:39:18

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: agm020903601).

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 agm020903601
data_agm020903601
_cell_length_a     3.88777
_cell_length_b     3.88777
_cell_length_c     14.17514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.25407
_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
  Y1 Y 0.50000 0.50000 0.66579 1.00000
  Y2 Y 0.00000 0.00000 0.32587 1.00000
  Y3 Y 0.00000 0.00000 0.83628 1.00000
  Sc1 Sc 0.50000 0.50000 0.15895 1.00000
  Mn1 Mn 0.50000 0.00000 0.00711 1.00000
  Mn2 Mn 0.50000 0.00000 0.49584 1.00000
  Mn3 Mn 0.00000 0.50000 0.00711 1.00000
  Mn4 Mn 0.00000 0.50000 0.49584 1.00000
  Si1 Si 0.50000 0.50000 0.39326 1.00000
  Si2 Si 0.50000 0.50000 0.90397 1.00000
  Si3 Si 0.00000 0.00000 0.11040 1.00000
  Si4 Si 0.00000 0.00000 0.59834 1.00000
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