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Zr2Sc3

Alexandria ALEX

Alex-ID: agm005505507 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2Sc3
Alex-ID
agm005505507
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
235.84
ų
Cell a
9.3174
Å
Cell b
8.1876
Å
Cell c
6.0502
Å
α angle
80.22
°
β angle
59.99
°
γ angle
39.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sc3
Zr
4.00 · 40.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
0.0763
eV/atom
Corrected total energy
-71.4190
eV
Raw total energy
-71.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.8208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ZrSc2 Zr3Sc

Computed at

2023-03-20 12:50:28.469963

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: agm005505507).

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 agm005505507
data_agm005505507
_cell_length_a     9.31736
_cell_length_b     8.18763
_cell_length_c     6.05017
_cell_angle_alpha  80.22028
_cell_angle_beta   59.99479
_cell_angle_gamma  39.78493
_cell_volume       235.84249
_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 0.35913 0.54098 0.20471 1.00000
  Zr2 Zr 0.89518 0.20471 0.54098 1.00000
  Zr3 Zr 0.70902 0.89087 0.35482 1.00000
  Zr4 Zr 0.04529 0.35482 0.89087 1.00000
  Sc1 Sc 0.34657 0.44871 0.74586 1.00000
  Sc2 Sc 0.45886 0.74586 0.44871 1.00000
  Sc3 Sc 0.80129 0.90343 0.79114 1.00000
  Sc4 Sc 0.50414 0.79114 0.90343 1.00000
  Sc5 Sc 0.94026 0.05974 0.05974 1.00000
  Sc6 Sc 0.19026 0.30974 0.30974 1.00000
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