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Zr4TaHg

Alexandria ALEX

Alex-ID: agm005446708 · Space group: F-43m (#216)

Basic Information

Formula
Zr4TaHg
Alex-ID
agm005446708
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
131.70
ų
Cell a
5.7109
Å
Cell b
5.7109
Å
Cell c
5.7109
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4TaHg
Zr
4.00 · 66.7%
Ta
1.00 · 16.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5421
eV/atom
Formation energy
0.4313
eV/atom
Corrected total energy
-43.8184
eV
Raw total energy
-43.8184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr3Hg Zr Ta

Computed at

2023-03-22 03:32:59.084470

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: agm005446708).

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 agm005446708
data_agm005446708
_cell_length_a     5.71089
_cell_length_b     5.71089
_cell_length_c     5.71089
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       131.70356
_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 0.88135 0.37288 0.37288 1.00000
  Zr2 Zr 0.37288 0.37288 0.88135 1.00000
  Zr3 Zr 0.37288 0.88135 0.37288 1.00000
  Zr4 Zr 0.37288 0.37288 0.37288 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
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