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Fe4HgAs

Alexandria ALEX

Alex-ID: agm005478739 · Space group: F-43m (#216)

Basic Information

Formula
Fe4HgAs
Alex-ID
agm005478739
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
87.36
ų
Cell a
4.9805
Å
Cell b
4.9805
Å
Cell c
4.9805
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4HgAs
Fe
4.00 · 66.7%
Hg
1.00 · 16.7%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4372
eV/atom
Formation energy
0.3692
eV/atom
Corrected total energy
-36.6458
eV
Raw total energy
-36.6458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0827
eV
DOS at Fermi level
5.3091
Total magnetisation
10.4183
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Fe Hg FeAs

Computed at

2023-03-20 18:26:35.182517

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: agm005478739).

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 agm005478739
data_agm005478739
_cell_length_a     4.98055
_cell_length_b     4.98055
_cell_length_c     4.98055
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       87.36077
_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 0.62494 0.62494 0.12519 1.00000
  Fe2 Fe 0.62494 0.12519 0.62494 1.00000
  Fe3 Fe 0.62494 0.62494 0.62494 1.00000
  Fe4 Fe 0.12519 0.62494 0.62494 1.00000
  Hg1 Hg 0.25000 0.25000 0.25000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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