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Zr3Co4

Alexandria ALEX

Alex-ID: agm005485841 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Co4
Alex-ID
agm005485841
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.08
ų
Cell a
11.0445
Å
Cell b
11.0445
Å
Cell c
11.0445
Å
α angle
163.31
°
β angle
163.31
°
γ angle
23.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co4
Zr
3.00 · 42.9%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2927
eV/atom
Formation energy
-0.0165
eV/atom
Corrected total energy
-54.2550
eV
Raw total energy
-54.2550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.0556
Total magnetisation
5.0432
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

ZrCo2 ZrCo

Computed at

2023-03-17 23:12:48.609453

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: agm005485841).

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 agm005485841
data_agm005485841
_cell_length_a     11.04447
_cell_length_b     11.04447
_cell_length_c     11.04447
_cell_angle_alpha  163.31119
_cell_angle_beta   163.31119
_cell_angle_gamma  23.68650
_cell_volume       111.07662
_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 0.00000 0.00000 1.00000
  Zr2 Zr 0.70031 0.70031 0.00000 1.00000
  Zr3 Zr 0.29969 0.29969 0.00000 1.00000
  Co1 Co 0.86981 0.86981 0.00000 1.00000
  Co2 Co 0.57044 0.57044 0.00000 1.00000
  Co3 Co 0.42956 0.42956 0.00000 1.00000
  Co4 Co 0.13019 0.13019 0.00000 1.00000
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