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CaZr4Hg

Alexandria ALEX

Alex-ID: agm005454769 · Space group: F-43m (#216)

Basic Information

Formula
CaZr4Hg
Alex-ID
agm005454769
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
149.08
ų
Cell a
5.9517
Å
Cell b
5.9517
Å
Cell c
5.9517
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZr4Hg
Ca
1.00 · 16.7%
Zr
4.00 · 66.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4619
eV/atom
Formation energy
0.2872
eV/atom
Corrected total energy
-34.8325
eV
Raw total energy
-34.8325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
7.2732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr CaHg

Computed at

2023-03-19 07:05:18.751524

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: agm005454769).

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 agm005454769
data_agm005454769
_cell_length_a     5.95170
_cell_length_b     5.95170
_cell_length_c     5.95170
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       149.07589
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.87192 0.37603 0.37603 1.00000
  Zr2 Zr 0.37603 0.37603 0.87192 1.00000
  Zr3 Zr 0.37603 0.87192 0.37603 1.00000
  Zr4 Zr 0.37603 0.37603 0.37603 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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