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AcHgPt

Alexandria ALEX

Alex-ID: agm014192999 · Space group: Pmma (#51)

Basic Information

Formula
AcHgPt
Alex-ID
agm014192999
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
472.79
ų
Cell a
4.2095
Å
Cell b
8.0253
Å
Cell c
13.9951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHgPt
Ac
6.00 · 33.3%
Hg
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.7909
eV/atom
Corrected total energy
-77.5807
eV
Raw total energy
-77.5807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

AcHgPt

Computed at

2024-10-26 00:42:56.068509

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: agm014192999).

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 agm014192999
data_agm014192999
_cell_length_a     4.20946
_cell_length_b     8.02532
_cell_length_c     13.99512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.78616
_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 0.50000 0.73735 0.95001 1.00000
  Ac2 Ac 0.50000 0.26265 0.04999 1.00000
  Ac3 Ac 0.50000 0.73735 0.54999 1.00000
  Ac4 Ac 0.50000 0.26265 0.45001 1.00000
  Ac5 Ac 0.50000 0.66130 0.25000 1.00000
  Ac6 Ac 0.50000 0.33870 0.75000 1.00000
  Hg1 Hg 0.00000 0.93460 0.11935 1.00000
  Hg2 Hg 0.00000 0.06540 0.88065 1.00000
  Hg3 Hg 0.00000 0.93460 0.38065 1.00000
  Hg4 Hg 0.00000 0.06540 0.61935 1.00000
  Hg5 Hg 0.00000 0.30886 0.25000 1.00000
  Hg6 Hg 0.00000 0.69114 0.75000 1.00000
  Pt1 Pt 0.00000 0.56400 0.09410 1.00000
  Pt2 Pt 0.00000 0.43600 0.90590 1.00000
  Pt3 Pt 0.00000 0.56400 0.40590 1.00000
  Pt4 Pt 0.00000 0.43600 0.59410 1.00000
  Pt5 Pt 0.50000 0.06046 0.25000 1.00000
  Pt6 Pt 0.50000 0.93954 0.75000 1.00000
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