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Zr4Cd3Hg4

Alexandria ALEX

Alex-ID: agm005705042 · Space group: Immm (#71)

Basic Information

Formula
Zr4Cd3Hg4
Alex-ID
agm005705042
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.12
ų
Cell a
3.1380
Å
Cell b
8.2306
Å
Cell c
10.9238
Å
α angle
112.17
°
β angle
98.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Cd3Hg4
Zr
4.00 · 36.4%
Cd
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-36.9680
eV
Raw total energy
-36.9680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.0239
Total magnetisation
0.4661
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Zr2Cd5Hg Hg ZrHg

Computed at

2023-06-30 00:15:31.388235

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: agm005705042).

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 agm005705042
data_agm005705042
_cell_length_a     3.13804
_cell_length_b     8.23062
_cell_length_c     10.92384
_cell_angle_alpha  112.16926
_cell_angle_beta   98.25812
_cell_angle_gamma  89.99999
_cell_volume       258.12180
_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 0.74420 0.24409 0.48840 1.00000
  Zr2 Zr 0.25580 0.75591 0.51160 1.00000
  Zr3 Zr 0.49994 0.81828 0.99987 1.00000
  Zr4 Zr 0.50006 0.18172 0.00013 1.00000
  Cd1 Cd 0.89058 0.89063 0.78115 1.00000
  Cd2 Cd 0.10942 0.10937 0.21885 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.65387 0.45824 0.30775 1.00000
  Hg2 Hg 0.34626 0.15085 0.69253 1.00000
  Hg3 Hg 0.34613 0.54176 0.69225 1.00000
  Hg4 Hg 0.65374 0.84915 0.30747 1.00000
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