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Cr2HgF8

Alexandria ALEX

Alex-ID: agm005998385 · Space group: C2/m (#12)

Basic Information

Formula
Cr2HgF8
Alex-ID
agm005998385
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.07
ų
Cell a
4.0616
Å
Cell b
6.3362
Å
Cell c
7.3072
Å
α angle
124.99
°
β angle
90.19
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2HgF8
Cr
2.00 · 18.2%
Hg
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-2.5394
eV/atom
Corrected total energy
-58.9056
eV
Raw total energy
-54.8796
eV

Electronic Structure

Indirect band gap
1.8728
eV
Direct band gap
1.9541
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

CrF3 HgF2

Computed at

2023-10-15 12:35:09.700846

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: agm005998385).

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 agm005998385
data_agm005998385
_cell_length_a     4.06162
_cell_length_b     6.33619
_cell_length_c     7.30717
_cell_angle_alpha  124.98507
_cell_angle_beta   90.19387
_cell_angle_gamma  89.68166
_cell_volume       154.06844
_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 0.24622 0.23874 0.61962 1.00000
  Cr2 Cr 0.75378 0.76126 0.38037 1.00000
  Hg1 Hg 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25045 0.83408 0.41627 1.00000
  F2 F 0.74955 0.16592 0.58369 1.00000
  F3 F 0.74817 0.78614 0.13334 1.00000
  F4 F 0.24749 0.22151 0.35179 1.00000
  F5 F 0.26277 0.59551 0.80056 1.00000
  F6 F 0.25183 0.21387 0.86665 1.00000
  F7 F 0.75251 0.77847 0.64819 1.00000
  F8 F 0.73723 0.40449 0.19944 1.00000
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