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MgFe2HgH8

Alexandria ALEX

Alex-ID: agm007409957 · Space group: C2/m (#12)

Basic Information

Formula
MgFe2HgH8
Alex-ID
agm007409957
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.94
ų
Cell a
4.5481
Å
Cell b
4.5481
Å
Cell c
10.8485
Å
α angle
44.76
°
β angle
44.76
°
γ angle
64.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFe2HgH8
Mg
1.00 · 8.3%
Fe
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.0329
eV/atom
Corrected total energy
-45.1938
eV
Raw total energy
-45.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.0588
Total magnetisation
1.4927
μB

Additional Information

Prototype ID

ABC2D8_812_spg12

Decomposition

FeH Mg2FeH6 Hg HgH4

Computed at

2024-05-29 08:33:33.391247

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: agm007409957).

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 agm007409957
data_agm007409957
_cell_length_a     4.54809
_cell_length_b     4.54809
_cell_length_c     10.84846
_cell_angle_alpha  44.75578
_cell_angle_beta   44.75578
_cell_angle_gamma  64.61920
_cell_volume       109.94210
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.59399 0.59399 0.06874 1.00000
  Fe2 Fe 0.40601 0.40601 0.93126 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.71431 0.71431 0.84596 1.00000
  H2 H 0.52884 0.52884 0.24866 1.00000
  H3 H 0.28569 0.28569 0.15404 1.00000
  H4 H 0.85798 0.22644 0.14430 1.00000
  H5 H 0.14202 0.77356 0.85570 1.00000
  H6 H 0.22644 0.85798 0.14430 1.00000
  H7 H 0.77356 0.14202 0.85570 1.00000
  H8 H 0.47116 0.47116 0.75134 1.00000
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