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ZrTaCo2

Alexandria ALEX

Alex-ID: agm005689853 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrTaCo2
Alex-ID
agm005689853
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
123.12
ų
Cell a
3.9888
Å
Cell b
5.0579
Å
Cell c
6.4002
Å
α angle
107.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaCo2
Zr
2.00 · 25.0%
Ta
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-71.5377
eV
Raw total energy
-71.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6611_spg6

Decomposition

ZrCo2 Ta7Co6 ZrCo

Computed at

2023-07-11 22:19:41.203367

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: agm005689853).

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 agm005689853
data_agm005689853
_cell_length_a     3.98878
_cell_length_b     5.05788
_cell_length_c     6.40024
_cell_angle_alpha  107.54208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.11834
_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 0.25000 0.28113 0.07200 1.00000
  Zr2 Zr 0.75000 0.71887 0.92800 1.00000
  Ta1 Ta 0.75000 0.71586 0.43219 1.00000
  Ta2 Ta 0.25000 0.28414 0.56781 1.00000
  Co1 Co 0.25000 0.82951 0.23169 1.00000
  Co2 Co 0.75000 0.17049 0.76831 1.00000
  Co3 Co 0.75000 0.18293 0.31797 1.00000
  Co4 Co 0.25000 0.81707 0.68203 1.00000
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