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ZrCd4Hg5

Alexandria ALEX

Alex-ID: agm006114733 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZrCd4Hg5
Alex-ID
agm006114733
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
231.37
ų
Cell a
3.5883
Å
Cell b
3.5883
Å
Cell c
17.9685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd4Hg5
Zr
1.00 · 10.0%
Cd
4.00 · 40.0%
Hg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-13.5990
eV
Raw total energy
-13.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

ZrCd7 ZrCd3 Hg

Computed at

2023-10-18 10:55:28

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: agm006114733).

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 agm006114733
data_agm006114733
_cell_length_a     3.58835
_cell_length_b     3.58835
_cell_length_c     17.96852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.36702
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.19317 1.00000
  Cd2 Cd 0.00000 0.00000 0.39763 1.00000
  Cd3 Cd 0.00000 0.00000 0.60237 1.00000
  Cd4 Cd 0.00000 0.00000 0.80683 1.00000
  Hg1 Hg 0.50000 0.50000 0.09635 1.00000
  Hg2 Hg 0.50000 0.50000 0.29510 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.50000 0.50000 0.70490 1.00000
  Hg5 Hg 0.50000 0.50000 0.90365 1.00000
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