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ZrCr2

Alexandria ALEX

Alex-ID: agm005481197 · Space group: Cmcm (#63)

Basic Information

Formula
ZrCr2
Alex-ID
agm005481197
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
91.11
ų
Cell a
6.8751
Å
Cell b
6.8751
Å
Cell c
3.0470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr2
Zr
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3748
eV/atom
Formation energy
0.3261
eV/atom
Corrected total energy
-53.6333
eV
Raw total energy
-53.6333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
7.8719
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_1928_spg63

Decomposition

ZrCr2

Computed at

2023-03-20 15:46:05.806644

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: agm005481197).

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 agm005481197
data_agm005481197
_cell_length_a     6.87508
_cell_length_b     6.87508
_cell_length_c     3.04701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.75799
_cell_volume       91.10779
_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 0.90245 0.09755 0.25000 1.00000
  Zr2 Zr 0.09755 0.90245 0.75000 1.00000
  Cr1 Cr 0.58797 0.41203 0.25000 1.00000
  Cr2 Cr 0.41203 0.58797 0.75000 1.00000
  Cr3 Cr 0.26779 0.73221 0.25000 1.00000
  Cr4 Cr 0.73221 0.26779 0.75000 1.00000
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