Navigation

HEAS Data Platform · Materials Science Database

Zr4GaHg3

Alexandria ALEX

Alex-ID: agm005990689 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr4GaHg3
Alex-ID
agm005990689
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.15
ų
Cell a
3.1514
Å
Cell b
3.1514
Å
Cell c
16.8297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4GaHg3
Ga
1.00 · 12.5%
Zr
4.00 · 50.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-40.3003
eV
Raw total energy
-40.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.8810
Total magnetisation
0.1997
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

ZrGa ZrHg

Computed at

2023-09-25 13:56:49.230317

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: agm005990689).

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 agm005990689
data_agm005990689
_cell_length_a     3.15144
_cell_length_b     3.15144
_cell_length_c     16.82969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.14507
_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
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.88645 1.00000
  Zr2 Zr 0.00000 0.00000 0.11355 1.00000
  Zr3 Zr 0.00000 0.00000 0.37174 1.00000
  Zr4 Zr 0.00000 0.00000 0.62826 1.00000
  Hg1 Hg 0.50000 0.50000 0.24481 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.75519 1.00000
Get direct link