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Zr5(InCo2)2

Alexandria ALEX

Alex-ID: agm005508643 · Space group: P2/m (#10)

Basic Information

Formula
Zr5(InCo2)2
Alex-ID
agm005508643
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.12
ų
Cell a
2.9119
Å
Cell b
7.4798
Å
Cell c
9.2014
Å
α angle
81.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(InCo2)2
Co
4.00 · 36.4%
In
2.00 · 18.2%
Zr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3842
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-76.2619
eV
Raw total energy
-76.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
10.1487
Total magnetisation
0.0101
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Zr5(In2Co)2 Zr2InCo2 ZrCo

Computed at

2023-03-15 10:55:45.895171

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: agm005508643).

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 agm005508643
data_agm005508643
_cell_length_a     2.91187
_cell_length_b     7.47980
_cell_length_c     9.20142
_cell_angle_alpha  81.32410
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.11551
_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
  Co1 Co 0.50000 0.79146 0.88472 1.00000
  Co2 Co 0.50000 0.20854 0.11528 1.00000
  Co3 Co 0.50000 0.77529 0.40626 1.00000
  Co4 Co 0.50000 0.22471 0.59374 1.00000
  In1 In 0.00000 0.11344 0.36010 1.00000
  In2 In 0.00000 0.88656 0.63990 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.86618 0.13235 1.00000
  Zr3 Zr 0.00000 0.13382 0.86765 1.00000
  Zr4 Zr 0.00000 0.51084 0.34181 1.00000
  Zr5 Zr 0.00000 0.48916 0.65819 1.00000
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