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Zr5Cr4

Alexandria ALEX

Alex-ID: agm005525331 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr5Cr4
Alex-ID
agm005525331
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
338.91
ų
Cell a
8.2000
Å
Cell b
8.2000
Å
Cell c
5.8200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Cr4
Cr
8.00 · 44.4%
Zr
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3113
eV/atom
Formation energy
0.2788
eV/atom
Corrected total energy
-157.4495
eV
Raw total energy
-157.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2501
Total magnetisation
15.4508
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

ZrCr2 Zr

Computed at

2023-08-04 05:55:39

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: agm005525331).

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 agm005525331
data_agm005525331
_cell_length_a     8.20003
_cell_length_b     8.20003
_cell_length_c     5.81995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       338.90765
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.62393 0.37607 0.25000 1.00000
  Cr4 Cr 0.00000 0.62393 0.25000 1.00000
  Cr5 Cr 0.37607 0.00000 0.25000 1.00000
  Cr6 Cr 0.37607 0.62393 0.75000 1.00000
  Cr7 Cr 0.00000 0.37607 0.75000 1.00000
  Cr8 Cr 0.62393 0.00000 0.75000 1.00000
  Zr1 Zr 0.27997 0.72003 0.25000 1.00000
  Zr2 Zr 0.00000 0.27997 0.25000 1.00000
  Zr3 Zr 0.72003 0.00000 0.25000 1.00000
  Zr4 Zr 0.72003 0.27997 0.75000 1.00000
  Zr5 Zr 0.00000 0.72003 0.75000 1.00000
  Zr6 Zr 0.27997 0.00000 0.75000 1.00000
  Zr7 Zr 0.33333 0.33333 0.00000 1.00000
  Zr8 Zr 0.66667 0.66667 0.50000 1.00000
  Zr9 Zr 0.66667 0.66667 0.00000 1.00000
  Zr10 Zr 0.33333 0.33333 0.50000 1.00000
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