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YSc4(CoSi)10

Alexandria ALEX

Alex-ID: agm021099415 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YSc4(CoSi)10
Alex-ID
agm021099415
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
346.94
ų
Cell a
24.2910
Å
Cell b
24.2910
Å
Cell c
24.2910
Å
α angle
171.05
°
β angle
171.05
°
γ angle
12.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc4(CoSi)10
Y
1.00 · 4.0%
Sc
4.00 · 16.0%
Co
10.00 · 40.0%
Si
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.7852
eV/atom
Corrected total energy
-176.8868
eV
Raw total energy
-176.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Sc(CoSi)2 Y(CoSi)2

Computed at

2025-02-12 06:57:08.122370

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: agm021099415).

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 agm021099415
data_agm021099415
_cell_length_a     24.29099
_cell_length_b     24.29099
_cell_length_c     24.29099
_cell_angle_alpha  171.04940
_cell_angle_beta   171.04940
_cell_angle_gamma  12.67101
_cell_volume       346.93772
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.60116 0.60116 0.00000 1.00000
  Sc2 Sc 0.20039 0.20039 0.00000 1.00000
  Sc3 Sc 0.79961 0.79961 0.00000 1.00000
  Sc4 Sc 0.39884 0.39884 0.00000 1.00000
  Co1 Co 0.55153 0.05153 0.50000 1.00000
  Co2 Co 0.15075 0.65075 0.50000 1.00000
  Co3 Co 0.75000 0.25000 0.50000 1.00000
  Co4 Co 0.34925 0.84925 0.50000 1.00000
  Co5 Co 0.94847 0.44847 0.50000 1.00000
  Co6 Co 0.05153 0.55153 0.50000 1.00000
  Co7 Co 0.65075 0.15075 0.50000 1.00000
  Co8 Co 0.25000 0.75000 0.50000 1.00000
  Co9 Co 0.84925 0.34925 0.50000 1.00000
  Co10 Co 0.44847 0.94847 0.50000 1.00000
  Si1 Si 0.52627 0.52627 0.00000 1.00000
  Si2 Si 0.12576 0.12576 0.00000 1.00000
  Si3 Si 0.72499 0.72499 0.00000 1.00000
  Si4 Si 0.32424 0.32424 0.00000 1.00000
  Si5 Si 0.92349 0.92349 0.00000 1.00000
  Si6 Si 0.07651 0.07651 0.00000 1.00000
  Si7 Si 0.67576 0.67576 0.00000 1.00000
  Si8 Si 0.27501 0.27501 0.00000 1.00000
  Si9 Si 0.87424 0.87424 0.00000 1.00000
  Si10 Si 0.47373 0.47373 0.00000 1.00000
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