Navigation

HEAS Data Platform · Materials Science Database

Zr5AlCd2

Alexandria ALEX

Alex-ID: agm005962924 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zr5AlCd2
Alex-ID
agm005962924
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.41
ų
Cell a
4.3703
Å
Cell b
4.3703
Å
Cell c
9.4915
Å
α angle
103.31
°
β angle
103.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5AlCd2
Zr
5.00 · 62.5%
Al
1.00 · 12.5%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2241
eV/atom
Corrected total energy
-50.1265
eV
Raw total energy
-50.1265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

Zr5AlCd2

Computed at

2023-09-06 10:31:43

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: agm005962924).

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 agm005962924
data_agm005962924
_cell_length_a     4.37034
_cell_length_b     4.37035
_cell_length_c     9.49148
_cell_angle_alpha  103.31030
_cell_angle_beta   103.31030
_cell_angle_gamma  90.00000
_cell_volume       171.40860
_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 0.87923 0.37923 0.75845 1.00000
  Zr3 Zr 0.37923 0.87923 0.75845 1.00000
  Zr4 Zr 0.12077 0.62077 0.24155 1.00000
  Zr5 Zr 0.62077 0.12077 0.24155 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75006 0.75006 0.50011 1.00000
  Cd2 Cd 0.24994 0.24994 0.49989 1.00000
Get direct link