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Zr4Cr5

Alexandria ALEX

Alex-ID: agm005502244 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Cr5
Alex-ID
agm005502244
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.41
ų
Cell a
7.0401
Å
Cell b
7.0401
Å
Cell c
7.0401
Å
α angle
92.96
°
β angle
92.96
°
γ angle
153.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Cr5
Zr
4.00 · 44.4%
Cr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3689
eV/atom
Formation energy
0.3284
eV/atom
Corrected total energy
-79.3542
eV
Raw total energy
-79.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.2392
Total magnetisation
-0.1862
μB

Additional Information

Prototype ID

A4B5_89_spg87

Decomposition

ZrCr2 Zr

Computed at

2023-03-19 12:53:02.431278

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: agm005502244).

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 agm005502244
data_agm005502244
_cell_length_a     7.04010
_cell_length_b     7.04010
_cell_length_c     7.04010
_cell_angle_alpha  92.96078
_cell_angle_beta   92.96078
_cell_angle_gamma  153.72704
_cell_volume       150.41066
_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 0.30691 0.00000 0.30691 1.00000
  Zr2 Zr 0.69309 0.00000 0.69309 1.00000
  Zr3 Zr 0.00000 0.69309 0.69309 1.00000
  Zr4 Zr 0.00000 0.30691 0.30691 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.32993 0.67007 0.00000 1.00000
  Cr3 Cr 0.67007 0.67007 0.34014 1.00000
  Cr4 Cr 0.32993 0.32993 0.65986 1.00000
  Cr5 Cr 0.67007 0.32993 0.00000 1.00000
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