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Re4Hg3

Alexandria ALEX

Alex-ID: agm005485308 · Space group: I4/mmm (#139)

Basic Information

Formula
Re4Hg3
Alex-ID
agm005485308
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.58
ų
Cell a
14.6348
Å
Cell b
14.6348
Å
Cell c
14.6348
Å
α angle
168.31
°
β angle
168.31
°
γ angle
16.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Hg3
Re
4.00 · 57.1%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4557
eV/atom
Formation energy
0.4557
eV/atom
Corrected total energy
-47.6855
eV
Raw total energy
-47.6855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
3.5312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Hg Re

Computed at

2023-03-21 05:08:39.680488

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: agm005485308).

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 agm005485308
data_agm005485308
_cell_length_a     14.63480
_cell_length_b     14.63480
_cell_length_c     14.63480
_cell_angle_alpha  168.31420
_cell_angle_beta   168.31420
_cell_angle_gamma  16.55511
_cell_volume       128.58115
_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
  Re1 Re 0.87238 0.87238 0.00000 1.00000
  Re2 Re 0.57726 0.57726 0.00000 1.00000
  Re3 Re 0.42274 0.42274 0.00000 1.00000
  Re4 Re 0.12762 0.12762 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.70469 0.70469 0.00000 1.00000
  Hg3 Hg 0.29531 0.29531 0.00000 1.00000
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