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YbHgPt4

Alexandria ALEX

Alex-ID: agm002323971 · Space group: F-43m (#216)

Basic Information

Formula
YbHgPt4
Alex-ID
agm002323971
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
110.52
ų
Cell a
5.3869
Å
Cell b
5.3869
Å
Cell c
5.3869
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbHgPt4
Yb
1.00 · 16.7%
Hg
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6297
eV/atom
Corrected total energy
-29.7724
eV
Raw total energy
-29.7724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
4.3315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

YbHgPt4

Computed at

2018-09-15 03:27:20

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: agm002323971).

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 agm002323971
data_agm002323971
_cell_length_a     5.38692
_cell_length_b     5.38686
_cell_length_c     5.38692
_cell_angle_alpha  59.99450
_cell_angle_beta   59.99371
_cell_angle_gamma  59.99337
_cell_volume       110.51996
_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
  Yb1 Yb 0.25000 0.25000 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.62519 0.62519 0.62519 1.00000
  Pt2 Pt 0.12443 0.62519 0.62519 1.00000
  Pt3 Pt 0.62519 0.12443 0.62519 1.00000
  Pt4 Pt 0.62519 0.62519 0.12443 1.00000
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