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Zr3CoRe2

Alexandria ALEX

Alex-ID: agm036366346 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3CoRe2
Alex-ID
agm036366346
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.74
ų
Cell a
7.3480
Å
Cell b
7.3480
Å
Cell c
6.4961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CoRe2
Zr
6.00 · 50.0%
Co
2.00 · 16.7%
Re
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.2457
eV/atom
Corrected total energy
-118.2771
eV
Raw total energy
-118.2771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0727
Total magnetisation
0.9986
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Zr7Co3 Zr21Re25 ZrCo

Computed at

2025-04-13 18:26:05

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: agm036366346).

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 agm036366346
data_agm036366346
_cell_length_a     7.34798
_cell_length_b     7.34798
_cell_length_c     6.49615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07033
_cell_volume       210.73972
_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 0.83279 0.16721 0.25207 1.00000
  Zr2 Zr 0.50000 0.50000 0.74881 1.00000
  Zr3 Zr 0.16721 0.83279 0.74793 1.00000
  Zr4 Zr 0.83279 0.16721 0.74793 1.00000
  Zr5 Zr 0.16721 0.83279 0.25207 1.00000
  Zr6 Zr 0.50000 0.50000 0.25119 1.00000
  Co1 Co 0.33462 0.66538 0.50000 1.00000
  Co2 Co 0.66538 0.33462 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.33318 0.66682 0.00000 1.00000
  Re4 Re 0.66682 0.33318 0.00000 1.00000
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