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ZrCr2

Alexandria ALEX

Alex-ID: agm005459296 · Space group: Fmmm (#69)

Basic Information

Formula
ZrCr2
Alex-ID
agm005459296
Elements
2
Sites
3
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
45.52
ų
Cell a
6.7685
Å
Cell b
6.5364
Å
Cell c
2.7932
Å
α angle
82.58
°
β angle
73.26
°
γ angle
24.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr2
Zr
1.00 · 33.3%
Cr
2.00 · 66.7%

Energy & Stability

Energy above hull
0.3726
eV/atom
Formation energy
0.3239
eV/atom
Corrected total energy
-26.8231
eV
Raw total energy
-26.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
4.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_97_spg69

Decomposition

ZrCr2

Computed at

2023-03-20 15:41:16.419138

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: agm005459296).

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 agm005459296
data_agm005459296
_cell_length_a     6.76848
_cell_length_b     6.53636
_cell_length_c     2.79315
_cell_angle_alpha  82.58319
_cell_angle_beta   73.26106
_cell_angle_gamma  24.15575
_cell_volume       45.51963
_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 0.00000 0.00000 1.00000
  Cr1 Cr 0.68492 0.68492 0.31508 1.00000
  Cr2 Cr 0.31508 0.31508 0.68492 1.00000
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