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ZrSc3Sb2

Alexandria ALEX

Alex-ID: agm005890555 · Space group: P-4m2 (#115)

Basic Information

Formula
ZrSc3Sb2
Alex-ID
agm005890555
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
140.12
ų
Cell a
4.2373
Å
Cell b
4.2373
Å
Cell c
7.8042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc3Sb2
Zr
1.00 · 16.7%
Sc
3.00 · 50.0%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.7534
eV/atom
Corrected total energy
-40.3078
eV
Raw total energy
-40.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

ZrScSb Sc2Sb

Computed at

2023-08-24 19:33:57.368859

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: agm005890555).

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 agm005890555
data_agm005890555
_cell_length_a     4.23731
_cell_length_b     4.23731
_cell_length_c     7.80416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.12216
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.34188 1.00000
  Sc2 Sc 0.00000 0.50000 0.65812 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.71997 1.00000
  Sb2 Sb 0.00000 0.50000 0.28003 1.00000
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