Navigation

HEAS Data Platform · Materials Science Database

FeHgCl14

Alexandria ALEX

Alex-ID: agm005803454 · Space group: C2 (#5)

Basic Information

Formula
FeHgCl14
Alex-ID
agm005803454
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
654.60
ų
Cell a
9.8242
Å
Cell b
9.8240
Å
Cell c
12.0777
Å
α angle
55.27
°
β angle
55.27
°
γ angle
92.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHgCl14
Fe
1.00 · 6.3%
Hg
1.00 · 6.3%
Cl
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7594
eV/atom
Corrected total energy
-38.5285
eV
Raw total energy
-38.5285
eV

Electronic Structure

Indirect band gap
0.5575
eV
Direct band gap
0.5575
eV
DOS at Fermi level
-1.0080
Total magnetisation
3.8827
μB

Additional Information

Prototype ID

ABC14_42_spg5

Decomposition

FeHgCl14

Computed at

2023-07-19 01:01:10.071435

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: agm005803454).

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 agm005803454
data_agm005803454
_cell_length_a     9.82419
_cell_length_b     9.82404
_cell_length_c     12.07770
_cell_angle_alpha  55.26824
_cell_angle_beta   55.26734
_cell_angle_gamma  92.90195
_cell_volume       654.59581
_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
  Fe1 Fe 0.76583 0.23417 0.00000 1.00000
  Hg1 Hg 0.31009 0.68991 1.00000 1.00000
  Cl1 Cl 0.47125 0.52875 0.50000 1.00000
  Cl2 Cl 0.92437 0.07564 0.50000 1.00000
  Cl3 Cl 0.93623 0.53676 0.72996 1.00000
  Cl4 Cl 0.91915 0.72204 0.35478 1.00000
  Cl5 Cl 0.46324 0.06378 0.27005 1.00000
  Cl6 Cl 0.27796 0.08084 0.64522 1.00000
  Cl7 Cl 0.67147 0.80789 0.83620 1.00000
  Cl8 Cl 0.91307 0.24688 0.07432 1.00000
  Cl9 Cl 0.75312 0.08693 0.92568 1.00000
  Cl10 Cl 0.19211 0.32853 0.16380 1.00000
  Cl11 Cl 0.22452 0.76550 0.81956 1.00000
  Cl12 Cl 0.23450 0.77548 0.18044 1.00000
  Cl13 Cl 0.61820 0.67511 0.52869 1.00000
  Cl14 Cl 0.32489 0.38180 0.47131 1.00000
Get direct link