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Zr4Zn3Cr

Alexandria ALEX

Alex-ID: agm005991620 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr4Zn3Cr
Alex-ID
agm005991620
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
146.66
ų
Cell a
3.3196
Å
Cell b
3.3196
Å
Cell c
13.3088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Zn3Cr
Cr
1.00 · 12.5%
Zn
3.00 · 37.5%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.1664
eV/atom
Corrected total energy
-48.9819
eV
Raw total energy
-48.9819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4668
Total magnetisation
0.7959
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

ZrZn Zr ZrCr2

Computed at

2023-09-23 05:24:13.120717

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: agm005991620).

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 agm005991620
data_agm005991620
_cell_length_a     3.31962
_cell_length_b     3.31962
_cell_length_c     13.30878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.66145
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.24593 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.75407 1.00000
  Zr1 Zr 0.00000 0.00000 0.88362 1.00000
  Zr2 Zr 0.00000 0.00000 0.11638 1.00000
  Zr3 Zr 0.00000 0.00000 0.37227 1.00000
  Zr4 Zr 0.00000 0.00000 0.62773 1.00000
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