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Y3ScSb4

Alexandria ALEX

Alex-ID: agm006012000 · Space group: P2/c (#13)

Basic Information

Formula
Y3ScSb4
Alex-ID
agm006012000
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
461.98
ų
Cell a
7.5106
Å
Cell b
7.5083
Å
Cell c
8.6906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ScSb4
Y
6.00 · 37.5%
Sc
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.0980
eV/atom
Corrected total energy
-101.9882
eV
Raw total energy
-101.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
1.6596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

ScSb YSb

Computed at

2023-10-05 09:18:32.858525

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: agm006012000).

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 agm006012000
data_agm006012000
_cell_length_a     7.51065
_cell_length_b     7.50833
_cell_length_c     8.69057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49633
_cell_volume       461.98213
_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 0.75000 0.00000 0.37427 1.00000
  Y2 Y 0.25000 0.00000 0.62573 1.00000
  Y3 Y 0.75000 0.50000 0.62617 1.00000
  Y4 Y 0.75000 0.50000 0.12446 1.00000
  Y5 Y 0.25000 0.50000 0.37383 1.00000
  Y6 Y 0.25000 0.50000 0.87554 1.00000
  Sc1 Sc 0.75000 0.00000 0.87564 1.00000
  Sc2 Sc 0.25000 0.00000 0.12436 1.00000
  Sb1 Sb 0.99474 0.24529 0.63021 1.00000
  Sb2 Sb 0.50030 0.23946 0.88062 1.00000
  Sb3 Sb 0.49474 0.24529 0.36979 1.00000
  Sb4 Sb 0.00030 0.23946 0.11938 1.00000
  Sb5 Sb 0.99970 0.76054 0.88062 1.00000
  Sb6 Sb 0.50526 0.75471 0.63021 1.00000
  Sb7 Sb 0.49970 0.76054 0.11938 1.00000
  Sb8 Sb 0.00526 0.75471 0.36979 1.00000
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