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Zr5(Cd2Ni)2

Alexandria ALEX

Alex-ID: agm012107441 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zr5(Cd2Ni)2
Alex-ID
agm012107441
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
436.49
ų
Cell a
3.3563
Å
Cell b
7.4576
Å
Cell c
17.4390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(Cd2Ni)2
Zr
10.00 · 45.5%
Cd
8.00 · 36.4%
Ni
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2385
eV/atom
Corrected total energy
-121.2533
eV
Raw total energy
-121.2533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
18.4438
Total magnetisation
0.0200
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

ZrCd2 Zr2CdNi2 Zr2Cd

Computed at

2024-12-22 13:10:31

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: agm012107441).

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 agm012107441
data_agm012107441
_cell_length_a     3.35629
_cell_length_b     7.45760
_cell_length_c     17.43896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.49475
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.21966 0.22137 1.00000
  Zr4 Zr 0.50000 0.78034 0.77863 1.00000
  Zr5 Zr 0.50000 0.71966 0.27863 1.00000
  Zr6 Zr 0.50000 0.28034 0.72137 1.00000
  Zr7 Zr 0.50000 0.35486 0.41494 1.00000
  Zr8 Zr 0.50000 0.64514 0.58506 1.00000
  Zr9 Zr 0.50000 0.85486 0.08506 1.00000
  Zr10 Zr 0.50000 0.14514 0.91494 1.00000
  Cd1 Cd 0.00000 0.30843 0.56756 1.00000
  Cd2 Cd 0.00000 0.69157 0.43244 1.00000
  Cd3 Cd 0.00000 0.80843 0.93244 1.00000
  Cd4 Cd 0.00000 0.19157 0.06756 1.00000
  Cd5 Cd 0.00000 0.45703 0.84936 1.00000
  Cd6 Cd 0.00000 0.54297 0.15064 1.00000
  Cd7 Cd 0.00000 0.95703 0.65064 1.00000
  Cd8 Cd 0.00000 0.04297 0.34936 1.00000
  Ni1 Ni 0.00000 0.43638 0.30444 1.00000
  Ni2 Ni 0.00000 0.56362 0.69556 1.00000
  Ni3 Ni 0.00000 0.93638 0.19556 1.00000
  Ni4 Ni 0.00000 0.06362 0.80444 1.00000
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