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Ce5HgPt3

Alexandria ALEX

Alex-ID: agm003567005 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce5HgPt3
Alex-ID
agm003567005
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
425.21
ų
Cell a
5.7357
Å
Cell b
9.2519
Å
Cell c
9.2523
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5HgPt3
Ce
10.00 · 55.6%
Hg
2.00 · 11.1%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.6645
eV/atom
Corrected total energy
-108.5503
eV
Raw total energy
-108.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
38.0953
Total magnetisation
9.2718
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ce2Hg CePt

Computed at

2022-03-29 12:06:00.033816

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: agm003567005).

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 agm003567005
data_agm003567005
_cell_length_a     5.73570
_cell_length_b     9.25191
_cell_length_c     9.25232
_cell_angle_alpha  119.99854
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.21209
_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
  Ce1 Ce 0.00000 0.66667 0.33335 1.00000
  Ce2 Ce 0.50000 0.33333 0.66665 1.00000
  Ce3 Ce 0.00000 0.33333 0.66665 1.00000
  Ce4 Ce 0.50000 0.66667 0.33335 1.00000
  Ce5 Ce 0.75000 0.67504 0.67506 1.00000
  Ce6 Ce 0.75000 0.99999 0.32494 1.00000
  Ce7 Ce 0.75000 0.32498 0.00000 1.00000
  Ce8 Ce 0.25000 0.32496 0.32494 1.00000
  Ce9 Ce 0.25000 0.00001 0.67506 1.00000
  Ce10 Ce 0.25000 0.67502 1.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75000 0.34532 0.34532 1.00000
  Pt2 Pt 0.75000 0.00000 0.65468 1.00000
  Pt3 Pt 0.75000 0.65467 0.00000 1.00000
  Pt4 Pt 0.25000 0.65468 0.65468 1.00000
  Pt5 Pt 0.25000 1.00000 0.34532 1.00000
  Pt6 Pt 0.25000 0.34533 0.00000 1.00000
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