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Zr3Cr

Alexandria ALEX

Alex-ID: agm005490147 · Space group: Cmcm (#63)

Basic Information

Formula
Zr3Cr
Alex-ID
agm005490147
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
164.33
ų
Cell a
6.1573
Å
Cell b
6.1573
Å
Cell c
4.5156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Cr
Zr
6.00 · 75.0%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.1842
eV/atom
Corrected total energy
-69.0619
eV
Raw total energy
-69.0619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
9.9135
Total magnetisation
3.1614
μB

Additional Information

Prototype ID

AB3_115_spg63

Decomposition

ZrCr2 Zr

Computed at

2023-03-18 19:45:03.465321

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: agm005490147).

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 agm005490147
data_agm005490147
_cell_length_a     6.15734
_cell_length_b     6.15734
_cell_length_c     4.51562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.28343
_cell_volume       164.33282
_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 0.40435 0.15648 0.75000 1.00000
  Zr2 Zr 0.89071 0.10929 0.75000 1.00000
  Zr3 Zr 0.15648 0.40435 0.25000 1.00000
  Zr4 Zr 0.84352 0.59565 0.75000 1.00000
  Zr5 Zr 0.10929 0.89071 0.25000 1.00000
  Zr6 Zr 0.59565 0.84352 0.25000 1.00000
  Cr1 Cr 0.62050 0.37950 0.25000 1.00000
  Cr2 Cr 0.37950 0.62050 0.75000 1.00000
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