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ZrScSb2

Alexandria ALEX

Alex-ID: agm005708368 · Space group: I4_1/amd (#141)

Basic Information

Formula
ZrScSb2
Alex-ID
agm005708368
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
201.58
ų
Cell a
5.8653
Å
Cell b
5.8653
Å
Cell c
7.1789
Å
α angle
114.11
°
β angle
114.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScSb2
Zr
2.00 · 25.0%
Sc
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.7572
eV/atom
Corrected total energy
-52.3064
eV
Raw total energy
-52.3064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.8949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

ScSb ZrSb

Computed at

2023-07-13 11:23:52.278491

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: agm005708368).

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 agm005708368
data_agm005708368
_cell_length_a     5.86526
_cell_length_b     5.86526
_cell_length_c     7.17887
_cell_angle_alpha  114.11122
_cell_angle_beta   114.11121
_cell_angle_gamma  90.00000
_cell_volume       201.57947
_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
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.74846 0.74846 0.49693 1.00000
  Sb2 Sb 0.49846 0.99846 0.99693 1.00000
  Sb3 Sb 0.25154 0.25154 0.50307 1.00000
  Sb4 Sb 0.00154 0.50154 0.00307 1.00000
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