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Y2ScSb3

Alexandria ALEX

Alex-ID: agm034671663 · Space group: C2/m (#12)

Basic Information

Formula
Y2ScSb3
Alex-ID
agm034671663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.48
ų
Cell a
9.6421
Å
Cell b
9.6421
Å
Cell c
8.6248
Å
α angle
77.14
°
β angle
102.86
°
γ angle
154.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScSb3
Y
4.00 · 33.3%
Sc
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.0781
eV/atom
Corrected total energy
-76.1872
eV
Raw total energy
-76.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

ScSb YSb

Computed at

2025-04-01 19:08:55

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: agm034671663).

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 agm034671663
data_agm034671663
_cell_length_a     9.64212
_cell_length_b     9.64212
_cell_length_c     8.62476
_cell_angle_alpha  77.13711
_cell_angle_beta   102.86289
_cell_angle_gamma  154.05933
_cell_volume       341.48486
_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 0.00000 1.00000
  Y2 Y 0.83515 0.16485 0.66822 1.00000
  Y3 Y 0.16485 0.83515 0.33178 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.83236 0.16764 0.16623 1.00000
  Sc2 Sc 0.16764 0.83236 0.83377 1.00000
  Sb1 Sb 0.33228 0.66772 0.40618 1.00000
  Sb2 Sb 0.67010 0.32990 0.07449 1.00000
  Sb3 Sb 0.66772 0.33228 0.59382 1.00000
  Sb4 Sb 0.00459 0.99541 0.75254 1.00000
  Sb5 Sb 0.99541 0.00459 0.24746 1.00000
  Sb6 Sb 0.32990 0.67010 0.92551 1.00000
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