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Zr16Cd3FeCo4

Alexandria ALEX

Alex-ID: agm020907032 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Zr16Cd3FeCo4
Alex-ID
agm020907032
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
487.91
ų
Cell a
8.7417
Å
Cell b
8.7417
Å
Cell c
8.7417
Å
α angle
61.47
°
β angle
61.47
°
γ angle
61.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr16Cd3FeCo4
Zr
16.00 · 66.7%
Cd
3.00 · 12.5%
Fe
1.00 · 4.2%
Co
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.1670
eV/atom
Corrected total energy
-180.5073
eV
Raw total energy
-180.5073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.6527
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Zr3Co Zr7Co3 Zr2Cd ZrFe2

Computed at

2024-12-10 18:02:36

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: agm020907032).

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 agm020907032
data_agm020907032
_cell_length_a     8.74167
_cell_length_b     8.74167
_cell_length_c     8.74167
_cell_angle_alpha  61.46692
_cell_angle_beta   61.46692
_cell_angle_gamma  61.46692
_cell_volume       487.91269
_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 0.43777 0.07760 0.43777 1.00000
  Zr2 Zr 0.07760 0.43777 0.43777 1.00000
  Zr3 Zr 0.43777 0.43777 0.07760 1.00000
  Zr4 Zr 0.06652 0.43596 0.06652 1.00000
  Zr5 Zr 0.43596 0.06652 0.06652 1.00000
  Zr6 Zr 0.06652 0.06652 0.43596 1.00000
  Zr7 Zr 0.80976 0.18934 0.80976 1.00000
  Zr8 Zr 0.18934 0.80976 0.80976 1.00000
  Zr9 Zr 0.80976 0.80976 0.18934 1.00000
  Zr10 Zr 0.19257 0.80488 0.19257 1.00000
  Zr11 Zr 0.80488 0.19257 0.19257 1.00000
  Zr12 Zr 0.19257 0.19257 0.80488 1.00000
  Zr13 Zr 0.65353 0.65353 0.65353 1.00000
  Zr14 Zr 0.65285 0.65285 0.04185 1.00000
  Zr15 Zr 0.04185 0.65285 0.65285 1.00000
  Zr16 Zr 0.65285 0.04185 0.65285 1.00000
  Cd1 Cd 0.41584 0.41584 0.74120 1.00000
  Cd2 Cd 0.74120 0.41584 0.41584 1.00000
  Cd3 Cd 0.41584 0.74120 0.41584 1.00000
  Fe1 Fe 0.40083 0.40083 0.40083 1.00000
  Co1 Co 0.85982 0.85982 0.85982 1.00000
  Co2 Co 0.85875 0.85875 0.42311 1.00000
  Co3 Co 0.42311 0.85875 0.85875 1.00000
  Co4 Co 0.85875 0.42311 0.85875 1.00000
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