Navigation

HEAS Data Platform · Materials Science Database

Zr4In2Co5

Alexandria ALEX

Alex-ID: agm005508474 · Space group: P2/m (#10)

Basic Information

Formula
Zr4In2Co5
Alex-ID
agm005508474
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
192.90
ų
Cell a
3.5669
Å
Cell b
6.7204
Å
Cell c
8.0782
Å
α angle
84.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4In2Co5
Co
5.00 · 45.5%
In
2.00 · 18.2%
Zr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
-0.0382
eV/atom
Corrected total energy
-75.7712
eV
Raw total energy
-75.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5615
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Zr2InCo2 ZrCo2 Zr4In5Co2

Computed at

2023-03-15 10:34:20.902323

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: agm005508474).

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 agm005508474
data_agm005508474
_cell_length_a     3.56691
_cell_length_b     6.72041
_cell_length_c     8.07821
_cell_angle_alpha  84.97655
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.90000
_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 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.83989 0.13624 1.00000
  Co3 Co 0.00000 0.16011 0.86376 1.00000
  Co4 Co 0.00000 0.48030 0.30219 1.00000
  Co5 Co 0.00000 0.51970 0.69781 1.00000
  In1 In 0.00000 0.10455 0.34912 1.00000
  In2 In 0.00000 0.89545 0.65088 1.00000
  Zr1 Zr 0.50000 0.76189 0.93274 1.00000
  Zr2 Zr 0.50000 0.23811 0.06726 1.00000
  Zr3 Zr 0.50000 0.71046 0.37783 1.00000
  Zr4 Zr 0.50000 0.28954 0.62217 1.00000
Get direct link