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ZrCr3

Alexandria ALEX

Alex-ID: agm005494863 · Space group: Pmmn (#59)

Basic Information

Formula
ZrCr3
Alex-ID
agm005494863
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
121.78
ų
Cell a
4.2652
Å
Cell b
5.1557
Å
Cell c
5.5381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr3
Zr
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3854
eV/atom
Formation energy
0.3489
eV/atom
Corrected total energy
-72.0457
eV
Raw total energy
-72.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
8.2119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1040_spg59

Decomposition

ZrCr2 Cr

Computed at

2023-03-18 19:18:49.199265

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: agm005494863).

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 agm005494863
data_agm005494863
_cell_length_a     4.26523
_cell_length_b     5.15568
_cell_length_c     5.53806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.78275
_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 0.41309 1.00000
  Zr2 Zr 0.50000 0.50000 0.58691 1.00000
  Cr1 Cr 0.50000 0.00000 0.79399 1.00000
  Cr2 Cr 0.00000 0.26902 0.86686 1.00000
  Cr3 Cr 0.50000 0.23098 0.13314 1.00000
  Cr4 Cr 0.00000 0.50000 0.20601 1.00000
  Cr5 Cr 0.00000 0.73098 0.86686 1.00000
  Cr6 Cr 0.50000 0.76902 0.13314 1.00000
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