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Cr5Hg4

Alexandria ALEX

Alex-ID: agm005503106 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr5Hg4
Alex-ID
agm005503106
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.65
ų
Cell a
6.7223
Å
Cell b
6.7223
Å
Cell c
6.7223
Å
α angle
95.15
°
β angle
95.15
°
γ angle
145.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Hg4
Cr
5.00 · 55.6%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5676
eV/atom
Formation energy
0.5676
eV/atom
Corrected total energy
-44.4518
eV
Raw total energy
-44.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.4400
Total magnetisation
12.1538
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Hg Cr

Computed at

2023-03-19 12:50:04.858117

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: agm005503106).

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 agm005503106
data_agm005503106
_cell_length_a     6.72231
_cell_length_b     6.72231
_cell_length_c     6.72231
_cell_angle_alpha  95.14714
_cell_angle_beta   95.14714
_cell_angle_gamma  145.14216
_cell_volume       165.65088
_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 0.65826 0.65826 0.31651 1.00000
  Cr3 Cr 0.34174 0.65826 0.00000 1.00000
  Cr4 Cr 0.65826 0.34174 0.00000 1.00000
  Cr5 Cr 0.34174 0.34174 0.68349 1.00000
  Hg1 Hg 0.68198 0.00000 0.68198 1.00000
  Hg2 Hg 0.31802 0.00000 0.31802 1.00000
  Hg3 Hg 0.00000 0.68198 0.68198 1.00000
  Hg4 Hg 0.00000 0.31802 0.31802 1.00000
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