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Cr3Hg4

Alexandria ALEX

Alex-ID: agm005486971 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr3Hg4
Alex-ID
agm005486971
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.60
ų
Cell a
10.9551
Å
Cell b
10.9551
Å
Cell c
10.9551
Å
α angle
160.84
°
β angle
160.84
°
γ angle
27.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Hg4
Cr
3.00 · 42.9%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5668
eV/atom
Formation energy
0.5668
eV/atom
Corrected total energy
-26.3462
eV
Raw total energy
-26.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.0618
Total magnetisation
12.5895
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Hg Cr

Computed at

2023-03-17 23:11:10.217687

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: agm005486971).

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 agm005486971
data_agm005486971
_cell_length_a     10.95509
_cell_length_b     10.95509
_cell_length_c     10.95509
_cell_angle_alpha  160.83812
_cell_angle_beta   160.83812
_cell_angle_gamma  27.22837
_cell_volume       141.59547
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.70959 0.70959 0.00000 1.00000
  Cr3 Cr 0.29041 0.29041 0.00000 1.00000
  Hg1 Hg 0.84645 0.84645 0.00000 1.00000
  Hg2 Hg 0.57023 0.57023 0.00000 1.00000
  Hg3 Hg 0.42977 0.42977 0.00000 1.00000
  Hg4 Hg 0.15355 0.15355 0.00000 1.00000
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