Navigation

HEAS Data Platform · Materials Science Database

YScSb2

Alexandria ALEX

Alex-ID: agm005671568 · Space group: Pmmn (#59)

Basic Information

Formula
YScSb2
Alex-ID
agm005671568
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
221.93
ų
Cell a
4.2750
Å
Cell b
6.0748
Å
Cell c
8.5457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScSb2
Y
2.00 · 25.0%
Sc
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.0394
eV/atom
Corrected total energy
-50.3941
eV
Raw total energy
-50.3941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
1.1953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_82_spg59

Decomposition

ScSb YSb

Computed at

2023-07-13 11:21:47.129132

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: agm005671568).

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 agm005671568
data_agm005671568
_cell_length_a     4.27504
_cell_length_b     6.07477
_cell_length_c     8.54566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.92961
_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 0.50000 0.87298 1.00000
  Y2 Y 0.50000 0.00000 0.12702 1.00000
  Sc1 Sc 0.50000 0.00000 0.62427 1.00000
  Sc2 Sc 0.00000 0.50000 0.37573 1.00000
  Sb1 Sb 0.00000 0.00000 0.86426 1.00000
  Sb2 Sb 0.00000 0.00000 0.38685 1.00000
  Sb3 Sb 0.50000 0.50000 0.61315 1.00000
  Sb4 Sb 0.50000 0.50000 0.13574 1.00000
Get direct link