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Ac4HgPt2

Alexandria ALEX

Alex-ID: agm035736428 · Space group: R-3m (#166)

Basic Information

Formula
Ac4HgPt2
Alex-ID
agm035736428
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.86
ų
Cell a
15.6638
Å
Cell b
15.6638
Å
Cell c
15.6638
Å
α angle
16.08
°
β angle
16.08
°
γ angle
16.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4HgPt2
Ac
4.00 · 57.1%
Hg
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.7969
eV/atom
Corrected total energy
-34.5493
eV
Raw total energy
-34.5493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

Ac7Pt3 AcHg Ac7HgPt5

Computed at

2025-05-22 09:43:52

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: agm035736428).

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 agm035736428
data_agm035736428
_cell_length_a     15.66376
_cell_length_b     15.66376
_cell_length_c     15.66376
_cell_angle_alpha  16.07503
_cell_angle_beta   16.07503
_cell_angle_gamma  16.07503
_cell_volume       256.85688
_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
  Ac1 Ac 0.87446 0.87446 0.87446 1.00000
  Ac2 Ac 0.71928 0.71928 0.71928 1.00000
  Ac3 Ac 0.28072 0.28072 0.28072 1.00000
  Ac4 Ac 0.12554 0.12554 0.12554 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.57654 0.57654 0.57654 1.00000
  Pt2 Pt 0.42346 0.42346 0.42346 1.00000
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