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Zr7Cd3

Alexandria ALEX

Alex-ID: agm007807907 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Zr7Cd3
Alex-ID
agm007807907
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
465.97
ų
Cell a
9.1642
Å
Cell b
9.1642
Å
Cell c
6.4068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Cd3
Zr
14.00 · 70.0%
Cd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
0.1051
eV/atom
Corrected total energy
-123.1127
eV
Raw total energy
-123.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Zr2Cd Zr

Computed at

2024-07-14 19:58:13.029651

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: agm007807907).

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 agm007807907
data_agm007807907
_cell_length_a     9.16415
_cell_length_b     9.16415
_cell_length_c     6.40679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       465.96755
_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 0.66667 0.33333 0.98919 1.00000
  Zr2 Zr 0.33333 0.66667 0.48919 1.00000
  Zr3 Zr 0.87479 0.12521 0.07413 1.00000
  Zr4 Zr 0.87479 0.74958 0.07413 1.00000
  Zr5 Zr 0.25042 0.12521 0.07413 1.00000
  Zr6 Zr 0.12521 0.87479 0.57413 1.00000
  Zr7 Zr 0.12521 0.25042 0.57413 1.00000
  Zr8 Zr 0.74958 0.87479 0.57413 1.00000
  Zr9 Zr 0.46606 0.53394 0.81701 1.00000
  Zr10 Zr 0.46606 0.93212 0.81701 1.00000
  Zr11 Zr 0.06788 0.53394 0.81701 1.00000
  Zr12 Zr 0.53394 0.46606 0.31701 1.00000
  Zr13 Zr 0.53394 0.06788 0.31701 1.00000
  Zr14 Zr 0.93212 0.46606 0.31701 1.00000
  Cd1 Cd 0.21022 0.78978 0.14313 1.00000
  Cd2 Cd 0.21022 0.42044 0.14313 1.00000
  Cd3 Cd 0.57956 0.78978 0.14313 1.00000
  Cd4 Cd 0.78978 0.21022 0.64313 1.00000
  Cd5 Cd 0.78978 0.57956 0.64313 1.00000
  Cd6 Cd 0.42044 0.21022 0.64313 1.00000
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