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ZrCrFe

Alexandria ALEX

Alex-ID: agm005698229 · Space group: Imma (#74)

Basic Information

Formula
ZrCrFe
Alex-ID
agm005698229
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
86.78
ų
Cell a
5.1876
Å
Cell b
4.9696
Å
Cell c
4.9696
Å
α angle
57.44
°
β angle
58.54
°
γ angle
58.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCrFe
Zr
2.00 · 33.3%
Cr
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-54.0414
eV
Raw total energy
-54.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
5.8665
Total magnetisation
0.0103
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrCr2 ZrFe2

Computed at

2023-06-17 06:21:01.280569

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: agm005698229).

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 agm005698229
data_agm005698229
_cell_length_a     5.18759
_cell_length_b     4.96962
_cell_length_c     4.96962
_cell_angle_alpha  57.43909
_cell_angle_beta   58.53817
_cell_angle_gamma  58.53817
_cell_volume       86.77569
_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 0.87278 0.37722 0.37722 1.00000
  Zr2 Zr 0.12722 0.62278 0.62278 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
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