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Cr2HgH4

Alexandria ALEX

Alex-ID: agm007292372 · Space group: Fd-3m (#227)

Basic Information

Formula
Cr2HgH4
Alex-ID
agm007292372
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
134.77
ų
Cell a
5.7662
Å
Cell b
5.7662
Å
Cell c
5.7662
Å
α angle
120.38
°
β angle
120.38
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2HgH4
Cr
4.00 · 28.6%
Hg
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3198
eV/atom
Formation energy
0.2356
eV/atom
Corrected total energy
-61.8354
eV
Raw total energy
-61.8353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.5018
Total magnetisation
11.5649
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

HgH4 Hg CrH

Computed at

2024-02-09 06:20:40

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: agm007292372).

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 agm007292372
data_agm007292372
_cell_length_a     5.76616
_cell_length_b     5.76616
_cell_length_c     5.76616
_cell_angle_alpha  120.38410
_cell_angle_beta   120.38410
_cell_angle_gamma  89.33600
_cell_volume       134.76725
_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 0.37500 0.12500 0.75000 1.00000
  Cr2 Cr 0.37500 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.62500 0.75000 1.00000
  Cr4 Cr 0.87500 0.62500 0.25000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.15637 0.46514 0.30877 1.00000
  H2 H 0.59363 0.78486 0.19123 1.00000
  H3 H 0.15637 0.84759 0.69123 1.00000
  H4 H 0.15241 0.84363 0.30877 1.00000
  H5 H 0.53486 0.84363 0.69123 1.00000
  H6 H 0.59363 0.40241 0.80877 1.00000
  H7 H 0.59759 0.40637 0.19123 1.00000
  H8 H 0.21514 0.40637 0.80877 1.00000
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