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Zr8Cr

Alexandria ALEX

Alex-ID: agm005504741 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr8Cr
Alex-ID
agm005504741
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.21
ų
Cell a
7.1226
Å
Cell b
7.1226
Å
Cell c
7.1226
Å
α angle
95.43
°
β angle
95.43
°
γ angle
144.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Cr
Zr
8.00 · 88.9%
Cr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
0.1409
eV/atom
Corrected total energy
-76.7404
eV
Raw total energy
-76.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.0748
Total magnetisation
3.6982
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

ZrCr2 Zr

Computed at

2023-03-19 12:58:15.871608

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: agm005504741).

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 agm005504741
data_agm005504741
_cell_length_a     7.12262
_cell_length_b     7.12262
_cell_length_c     7.12262
_cell_angle_alpha  95.42589
_cell_angle_beta   95.42589
_cell_angle_gamma  144.18235
_cell_volume       201.21476
_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 0.66806 0.00000 0.66806 1.00000
  Zr2 Zr 0.33194 0.00000 0.33194 1.00000
  Zr3 Zr 0.00000 0.66806 0.66806 1.00000
  Zr4 Zr 0.66256 0.66256 0.32511 1.00000
  Zr5 Zr 0.33744 0.66256 0.00000 1.00000
  Zr6 Zr 0.00000 0.33194 0.33194 1.00000
  Zr7 Zr 0.66256 0.33744 0.00000 1.00000
  Zr8 Zr 0.33744 0.33744 0.67489 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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