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Zr3Co7Tc2

Alexandria ALEX

Alex-ID: agm025313183 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Co7Tc2
Alex-ID
agm025313183
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.67
ų
Cell a
8.5645
Å
Cell b
8.5645
Å
Cell c
8.5645
Å
α angle
33.20
°
β angle
33.20
°
γ angle
33.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co7Tc2
Zr
3.00 · 25.0%
Co
7.00 · 58.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.2199
eV/atom
Corrected total energy
-98.8813
eV
Raw total energy
-98.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1659
Total magnetisation
4.1927
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Zr6Co23 ZrCo2 ZrTc2

Computed at

2025-05-15 23:24:00

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: agm025313183).

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 agm025313183
data_agm025313183
_cell_length_a     8.56454
_cell_length_b     8.56454
_cell_length_c     8.56454
_cell_angle_alpha  33.19896
_cell_angle_beta   33.19896
_cell_angle_gamma  33.19896
_cell_volume       167.66623
_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 0.13806 0.13806 0.13806 1.00000
  Zr3 Zr 0.86194 0.86194 0.86194 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08273 0.58758 0.58758 1.00000
  Co3 Co 0.58758 0.58758 0.08273 1.00000
  Co4 Co 0.58758 0.08273 0.58758 1.00000
  Co5 Co 0.91727 0.41242 0.41242 1.00000
  Co6 Co 0.41242 0.91727 0.41242 1.00000
  Co7 Co 0.41242 0.41242 0.91727 1.00000
  Tc1 Tc 0.33480 0.33480 0.33480 1.00000
  Tc2 Tc 0.66520 0.66520 0.66520 1.00000
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