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ZrCr

Alexandria ALEX

Alex-ID: agm004446009 · Space group: Cmcm (#63)

Basic Information

Formula
ZrCr
Alex-ID
agm004446009
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
283.19
ų
Cell a
5.9690
Å
Cell b
8.5248
Å
Cell c
5.5654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr
Zr
8.00 · 50.0%
Cr
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
0.2118
eV/atom
Corrected total energy
-141.9828
eV
Raw total energy
-141.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.6368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2720_spg63

Decomposition

ZrCr2 Zr

Computed at

2022-05-30 02:16:06.146770

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: agm004446009).

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 agm004446009
data_agm004446009
_cell_length_a     5.96900
_cell_length_b     8.52480
_cell_length_c     5.56538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.19175
_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 0.00000 0.09586 0.25000 1.00000
  Zr2 Zr 0.00000 0.90414 0.75000 1.00000
  Zr3 Zr 0.50000 0.59586 0.25000 1.00000
  Zr4 Zr 0.50000 0.40414 0.75000 1.00000
  Zr5 Zr 0.00000 0.50000 0.00000 1.00000
  Zr6 Zr 0.00000 0.50000 0.50000 1.00000
  Zr7 Zr 0.50000 0.00000 0.00000 1.00000
  Zr8 Zr 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.66366 0.29140 0.25000 1.00000
  Cr2 Cr 0.66366 0.70860 0.75000 1.00000
  Cr3 Cr 0.33634 0.29140 0.25000 1.00000
  Cr4 Cr 0.33634 0.70860 0.75000 1.00000
  Cr5 Cr 0.16366 0.79140 0.25000 1.00000
  Cr6 Cr 0.16366 0.20860 0.75000 1.00000
  Cr7 Cr 0.83634 0.79140 0.25000 1.00000
  Cr8 Cr 0.83634 0.20860 0.75000 1.00000
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