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Zr2Sc

Alexandria ALEX

Alex-ID: agm002017787 · Space group: Amm2 (#38)

Basic Information

Formula
Zr2Sc
Alex-ID
agm002017787
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
282.53
ų
Cell a
5.1444
Å
Cell b
3.2447
Å
Cell c
16.9264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sc
Zr
8.00 · 66.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-93.8900
eV
Raw total energy
-93.8900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
14.1909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1092_spg63

Decomposition

ZrSc2 Zr3Sc

Computed at

2021-11-13 05:30:02.958720

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: agm002017787).

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 agm002017787
data_agm002017787
_cell_length_a     5.14437
_cell_length_b     3.24470
_cell_length_c     16.92635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.53357
_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 0.00000 0.00000 0.10321 1.00000
  Zr2 Zr 0.00000 0.50000 0.60321 1.00000
  Zr3 Zr 0.50000 0.00000 0.32582 1.00000
  Zr4 Zr 0.50000 0.50000 0.82582 1.00000
  Zr5 Zr 0.00000 0.00000 0.43645 1.00000
  Zr6 Zr 0.00000 0.50000 0.93645 1.00000
  Zr7 Zr 0.00000 0.00000 0.77115 1.00000
  Zr8 Zr 0.00000 0.50000 0.27115 1.00000
  Sc1 Sc 0.50000 0.00000 0.99267 1.00000
  Sc2 Sc 0.50000 0.50000 0.49267 1.00000
  Sc3 Sc 0.50000 0.00000 0.66113 1.00000
  Sc4 Sc 0.50000 0.50000 0.16113 1.00000
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