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Zr3ScZn4

Alexandria ALEX

Alex-ID: agm063373255 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3ScZn4
Alex-ID
agm063373255
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.26
ų
Cell a
7.4768
Å
Cell b
7.4768
Å
Cell c
7.4768
Å
α angle
143.17
°
β angle
143.17
°
γ angle
53.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3ScZn4
Zr
3.00 · 37.5%
Sc
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-39.4213
eV
Raw total energy
-39.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7352
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ScZn ZrZn

Computed at

2025-01-25 03:34:38

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: agm063373255).

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 agm063373255
data_agm063373255
_cell_length_a     7.47684
_cell_length_b     7.47684
_cell_length_c     7.47684
_cell_angle_alpha  143.17177
_cell_angle_beta   143.17177
_cell_angle_gamma  53.06760
_cell_volume       149.25521
_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
  Zr2 Zr 0.24971 0.24971 0.00000 1.00000
  Zr3 Zr 0.75029 0.75029 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.37676 0.87676 0.50000 1.00000
  Zn2 Zn 0.62324 0.12324 0.50000 1.00000
  Zn3 Zn 0.12324 0.62324 0.50000 1.00000
  Zn4 Zn 0.87676 0.37676 0.50000 1.00000
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