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Zr3Co

Alexandria ALEX

Alex-ID: agm005496849 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Zr3Co
Alex-ID
agm005496849
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
167.95
ų
Cell a
3.3185
Å
Cell b
8.3058
Å
Cell c
6.0933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co
Zr
6.00 · 75.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-65.6544
eV
Raw total energy
-65.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1600_spg59

Decomposition

Zr3Co

Computed at

2023-03-18 19:15:45.239579

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: agm005496849).

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 agm005496849
data_agm005496849
_cell_length_a     3.31851
_cell_length_b     8.30582
_cell_length_c     6.09328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.94906
_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 0.50000 0.54859 0.00000 1.00000
  Zr2 Zr 0.00000 0.83118 0.24655 1.00000
  Zr3 Zr 0.50000 0.16882 0.25345 1.00000
  Zr4 Zr 0.00000 0.45141 0.50000 1.00000
  Zr5 Zr 0.00000 0.83118 0.75345 1.00000
  Zr6 Zr 0.50000 0.16882 0.74655 1.00000
  Co1 Co 0.00000 0.31219 0.00000 1.00000
  Co2 Co 0.50000 0.68781 0.50000 1.00000
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