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Zr3Sc4

Alexandria ALEX

Alex-ID: agm005486598 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Sc4
Alex-ID
agm005486598
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.30
ų
Cell a
11.9864
Å
Cell b
11.9864
Å
Cell c
11.9864
Å
α angle
161.95
°
β angle
161.95
°
γ angle
25.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc4
Zr
3.00 · 42.9%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
0.0941
eV/atom
Corrected total energy
-50.3122
eV
Raw total energy
-50.3122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
11.6261
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

ZrSc2 Zr3Sc

Computed at

2023-03-18 02:32:47.416457

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: agm005486598).

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 agm005486598
data_agm005486598
_cell_length_a     11.98642
_cell_length_b     11.98642
_cell_length_c     11.98642
_cell_angle_alpha  161.94913
_cell_angle_beta   161.94913
_cell_angle_gamma  25.63565
_cell_volume       165.29704
_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 0.00000 1.00000
  Zr2 Zr 0.71884 0.71884 0.00000 1.00000
  Zr3 Zr 0.28116 0.28116 0.00000 1.00000
  Sc1 Sc 0.85367 0.85367 0.00000 1.00000
  Sc2 Sc 0.56983 0.56983 0.00000 1.00000
  Sc3 Sc 0.43017 0.43017 0.00000 1.00000
  Sc4 Sc 0.14633 0.14633 0.00000 1.00000
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