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ZrCo3

Alexandria ALEX

Alex-ID: agm005496847 · Space group: Pmmn (#59)

Basic Information

Formula
ZrCo3
Alex-ID
agm005496847
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
107.58
ų
Cell a
4.1140
Å
Cell b
5.0547
Å
Cell c
5.1733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCo3
Zr
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.1318
eV/atom
Corrected total energy
-60.8930
eV
Raw total energy
-60.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
8.9321
Total magnetisation
5.6012
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Zr6Co23 ZrCo2

Computed at

2023-03-18 18:25:50.292535

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: agm005496847).

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 agm005496847
data_agm005496847
_cell_length_a     4.11402
_cell_length_b     5.05466
_cell_length_c     5.17325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.57755
_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 0.38069 0.00000 1.00000
  Zr2 Zr 0.50000 0.61931 0.50000 1.00000
  Co1 Co 0.50000 0.73675 0.00000 1.00000
  Co2 Co 0.00000 0.86920 0.24301 1.00000
  Co3 Co 0.50000 0.13080 0.25699 1.00000
  Co4 Co 0.00000 0.26325 0.50000 1.00000
  Co5 Co 0.00000 0.86920 0.75699 1.00000
  Co6 Co 0.50000 0.13080 0.74301 1.00000
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