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ZrSc4

Alexandria ALEX

Alex-ID: agm069775792 · Space group: Cmcm (#63)

Basic Information

Formula
ZrSc4
Alex-ID
agm069775792
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
241.06
ų
Cell a
8.7175
Å
Cell b
8.7175
Å
Cell c
5.1371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc4
Zr
2.00 · 20.0%
Sc
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.0097
eV/atom
Corrected total energy
-67.8458
eV
Raw total energy
-67.8458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
18.0772
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4_83_spg12

Decomposition

ZrSc2 Sc

Computed at

2025-02-28 19:18:28

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: agm069775792).

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 agm069775792
data_agm069775792
_cell_length_a     8.71749
_cell_length_b     8.71749
_cell_length_c     5.13710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.86779
_cell_volume       241.05885
_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 0.65393 0.65393 0.75000 1.00000
  Zr2 Zr 0.34607 0.34607 0.25000 1.00000
  Sc1 Sc 0.52794 0.13092 0.25000 1.00000
  Sc2 Sc 0.47206 0.86908 0.75000 1.00000
  Sc3 Sc 0.06652 0.26090 0.75000 1.00000
  Sc4 Sc 0.93348 0.73910 0.25000 1.00000
  Sc5 Sc 0.73910 0.93348 0.25000 1.00000
  Sc6 Sc 0.26090 0.06652 0.75000 1.00000
  Sc7 Sc 0.13092 0.52794 0.25000 1.00000
  Sc8 Sc 0.86908 0.47206 0.75000 1.00000
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