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Zr2NbCo3

Alexandria ALEX

Alex-ID: agm034802821 · Space group: Amm2 (#38)

Basic Information

Formula
Zr2NbCo3
Alex-ID
agm034802821
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
185.69
ų
Cell a
5.0656
Å
Cell b
5.0656
Å
Cell c
8.2864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbCo3
Zr
4.00 · 33.3%
Nb
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.1845
eV/atom
Corrected total energy
-99.2887
eV
Raw total energy
-99.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
13.9346
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Zr5NbCo6 ZrCo2 Nb7Co6

Computed at

2025-04-13 18:22:03

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: agm034802821).

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 agm034802821
data_agm034802821
_cell_length_a     5.06556
_cell_length_b     5.06556
_cell_length_c     8.28636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.15465
_cell_volume       185.68924
_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 0.33409 0.66591 0.28756 1.00000
  Zr2 Zr 0.67072 0.32928 0.17280 1.00000
  Zr3 Zr 0.67072 0.32928 0.82720 1.00000
  Zr4 Zr 0.33409 0.66591 0.71244 1.00000
  Nb1 Nb 0.32760 0.17085 0.50000 1.00000
  Nb2 Nb 0.82915 0.67240 0.50000 1.00000
  Co1 Co 0.82299 0.17701 0.50000 1.00000
  Co2 Co 0.67008 0.82775 0.00000 1.00000
  Co3 Co 0.17225 0.32992 0.00000 1.00000
  Co4 Co 0.16749 0.83251 0.00000 1.00000
  Co5 Co 0.99973 0.00027 0.23738 1.00000
  Co6 Co 0.99973 0.00027 0.76262 1.00000
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