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YFe2Hg

Alexandria ALEX

Alex-ID: agm002829294 · Space group: I-42d (#122)

Basic Information

Formula
YFe2Hg
Alex-ID
agm002829294
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
161.39
ų
Cell a
4.1829
Å
Cell b
4.1829
Å
Cell c
9.6865
Å
α angle
77.53
°
β angle
77.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2Hg
Y
2.00 · 25.0%
Hg
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8772
eV/atom
Formation energy
0.6368
eV/atom
Corrected total energy
-42.4041
eV
Raw total energy
-42.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
13.8389
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe YHg

Computed at

2017-01-21 16:44:44

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: agm002829294).

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 agm002829294
data_agm002829294
_cell_length_a     4.18294
_cell_length_b     4.18294
_cell_length_c     9.68650
_cell_angle_alpha  77.53072
_cell_angle_beta   77.53072
_cell_angle_gamma  90.00000
_cell_volume       161.38997
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.77366 0.12500 0.25000 1.00000
  Fe2 Fe 0.97634 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.22634 0.75000 1.00000
  Fe4 Fe 0.87500 0.02366 0.75000 1.00000
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