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ZrCr

Alexandria ALEX

Alex-ID: agm005443588 · Space group: C2/m (#12)

Basic Information

Formula
ZrCr
Alex-ID
agm005443588
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.42
ų
Cell a
5.1150
Å
Cell b
5.1150
Å
Cell c
7.5677
Å
α angle
68.26
°
β angle
68.26
°
γ angle
34.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr
Zr
3.00 · 50.0%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
0.2446
eV/atom
Corrected total energy
-53.0472
eV
Raw total energy
-53.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
7.8519
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB_1526_spg12

Decomposition

ZrCr2 Zr

Computed at

2023-03-20 16:49:47.894935

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: agm005443588).

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 agm005443588
data_agm005443588
_cell_length_a     5.11501
_cell_length_b     5.11501
_cell_length_c     7.56770
_cell_angle_alpha  68.26269
_cell_angle_beta   68.26269
_cell_angle_gamma  34.52062
_cell_volume       103.42357
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.17335 0.17335 0.20896 1.00000
  Zr3 Zr 0.82665 0.82665 0.79104 1.00000
  Cr1 Cr 0.16430 0.16430 0.60165 1.00000
  Cr2 Cr 0.83570 0.83570 0.39835 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
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