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FeHg2HRh

Alexandria ALEX

Alex-ID: agm007637170 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
FeHg2HRh
Alex-ID
agm007637170
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.89
ų
Cell a
3.0025
Å
Cell b
4.1435
Å
Cell c
13.5681
Å
α angle
98.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHg2HRh
Fe
2.00 · 20.0%
Hg
4.00 · 40.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3273
eV/atom
Formation energy
0.2772
eV/atom
Corrected total energy
-36.7791
eV
Raw total energy
-36.7791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.8015
Total magnetisation
7.2732
μB

Additional Information

Prototype ID

ABCD2_1747_spg63

Decomposition

FeH3Rh2 Fe2Rh Hg

Computed at

2024-07-09 23:31:45.666733

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: agm007637170).

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 agm007637170
data_agm007637170
_cell_length_a     3.00249
_cell_length_b     4.14346
_cell_length_c     13.56807
_cell_angle_alpha  98.61908
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.89028
_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 0.75000 0.86042 0.22283 1.00000
  Fe2 Fe 0.25000 0.13958 0.77717 1.00000
  Hg1 Hg 0.25000 0.71582 0.93130 1.00000
  Hg2 Hg 0.25000 0.95050 0.40590 1.00000
  Hg3 Hg 0.75000 0.28418 0.06870 1.00000
  Hg4 Hg 0.75000 0.04950 0.59410 1.00000
  H1 H 0.75000 0.56515 0.62652 1.00000
  H2 H 0.25000 0.43485 0.37348 1.00000
  Rh1 Rh 0.75000 0.62569 0.74904 1.00000
  Rh2 Rh 0.25000 0.37431 0.25096 1.00000
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