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Re2HgAs2

Alexandria ALEX

Alex-ID: agm002909643 · Space group: I4/mmm (#139)

Basic Information

Formula
Re2HgAs2
Alex-ID
agm002909643
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.18
ų
Cell a
4.0209
Å
Cell b
4.0209
Å
Cell c
6.3160
Å
α angle
71.44
°
β angle
71.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2HgAs2
Re
2.00 · 40.0%
As
2.00 · 40.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5535
eV/atom
Formation energy
0.5071
eV/atom
Corrected total energy
-32.0207
eV
Raw total energy
-32.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Re Hg Re3As7

Computed at

2016-12-07 15:35:31

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: agm002909643).

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 agm002909643
data_agm002909643
_cell_length_a     4.02087
_cell_length_b     4.02087
_cell_length_c     6.31600
_cell_angle_alpha  71.43933
_cell_angle_beta   71.43933
_cell_angle_gamma  90.00000
_cell_volume       91.18214
_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 0.38396 0.38396 0.23209 1.00000
  Re2 Re 0.61604 0.61604 0.76791 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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