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Zr4HgOs3

Alexandria ALEX

Alex-ID: agm083036070 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr4HgOs3
Alex-ID
agm083036070
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
150.51
ų
Cell a
3.2580
Å
Cell b
3.2580
Å
Cell c
14.1792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4HgOs3
Zr
4.00 · 50.0%
Hg
1.00 · 12.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.4156
eV/atom
Corrected total energy
-71.5678
eV
Raw total energy
-71.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
5.2844
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

ZrHg ZrOs

Computed at

2025-07-01 15:18:14

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: agm083036070).

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 agm083036070
data_agm083036070
_cell_length_a     3.25801
_cell_length_b     3.25801
_cell_length_c     14.17920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.50721
_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 0.14851 1.00000
  Zr2 Zr 0.00000 0.00000 0.85149 1.00000
  Zr3 Zr 0.00000 0.00000 0.38292 1.00000
  Zr4 Zr 0.00000 0.00000 0.61708 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.26479 1.00000
  Os2 Os 0.50000 0.50000 0.73521 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
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