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ZrCrCo

Alexandria ALEX

Alex-ID: agm005223825 · Space group: Amm2 (#38)

Basic Information

Formula
ZrCrCo
Alex-ID
agm005223825
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
173.53
ų
Cell a
5.0806
Å
Cell b
5.0806
Å
Cell c
7.8477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCrCo
Zr
4.00 · 33.3%
Cr
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-103.1457
eV
Raw total energy
-103.1457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
14.6893
Total magnetisation
0.0399
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Cr ZrCo

Computed at

2023-04-21 13:34:27.739434

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: agm005223825).

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 agm005223825
data_agm005223825
_cell_length_a     5.08065
_cell_length_b     5.08065
_cell_length_c     7.84768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.05992
_cell_volume       173.52895
_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 0.33366 0.66634 0.31490 1.00000
  Zr2 Zr 0.66587 0.33413 0.19493 1.00000
  Zr3 Zr 0.66587 0.33413 0.80507 1.00000
  Zr4 Zr 0.33366 0.66634 0.68510 1.00000
  Cr1 Cr 0.16921 0.33188 0.00000 1.00000
  Cr2 Cr 0.66812 0.83079 0.00000 1.00000
  Cr3 Cr 0.99644 0.00356 0.75301 1.00000
  Cr4 Cr 0.99644 0.00356 0.24699 1.00000
  Co1 Co 0.83210 0.16790 0.50000 1.00000
  Co2 Co 0.83391 0.67027 0.50000 1.00000
  Co3 Co 0.32973 0.16609 0.50000 1.00000
  Co4 Co 0.17469 0.82531 0.00000 1.00000
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