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Zr4HgIr

Alexandria ALEX

Alex-ID: agm068842017 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Zr4HgIr
Alex-ID
agm068842017
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
522.49
ų
Cell a
9.0406
Å
Cell b
9.0406
Å
Cell c
9.0406
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4HgIr
Zr
16.00 · 66.7%
Hg
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.3476
eV/atom
Corrected total energy
-182.0006
eV
Raw total energy
-182.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

ZrHg Zr5Ir3 Zr3Hg

Computed at

2025-03-09 10:11:21

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: agm068842017).

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 agm068842017
data_agm068842017
_cell_length_a     9.04059
_cell_length_b     9.04059
_cell_length_c     9.04059
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       522.48757
_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 0.35954 0.92137 0.35954 1.00000
  Zr2 Zr 0.92137 0.35954 0.35954 1.00000
  Zr3 Zr 0.35954 0.35954 0.35954 1.00000
  Zr4 Zr 0.35954 0.35954 0.92137 1.00000
  Zr5 Zr 0.18255 0.81745 0.81745 1.00000
  Zr6 Zr 0.81745 0.18255 0.18255 1.00000
  Zr7 Zr 0.18255 0.81745 0.18255 1.00000
  Zr8 Zr 0.81745 0.18255 0.81745 1.00000
  Zr9 Zr 0.81745 0.81745 0.18255 1.00000
  Zr10 Zr 0.18255 0.18255 0.81745 1.00000
  Zr11 Zr 0.56263 0.93737 0.93737 1.00000
  Zr12 Zr 0.93737 0.56263 0.56263 1.00000
  Zr13 Zr 0.56263 0.93737 0.56263 1.00000
  Zr14 Zr 0.93737 0.56263 0.93737 1.00000
  Zr15 Zr 0.93737 0.93737 0.56263 1.00000
  Zr16 Zr 0.56263 0.56263 0.93737 1.00000
  Hg1 Hg 0.58739 0.23783 0.58739 1.00000
  Hg2 Hg 0.23783 0.58739 0.58739 1.00000
  Hg3 Hg 0.58739 0.58739 0.58739 1.00000
  Hg4 Hg 0.58739 0.58739 0.23783 1.00000
  Ir1 Ir 0.14662 0.56015 0.14662 1.00000
  Ir2 Ir 0.56015 0.14662 0.14662 1.00000
  Ir3 Ir 0.14662 0.14662 0.14662 1.00000
  Ir4 Ir 0.14662 0.14662 0.56015 1.00000
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