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Ac8Hg3PIr3

Alexandria ALEX

Alex-ID: agm004701807 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8Hg3PIr3
Alex-ID
agm004701807
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
533.56
ų
Cell a
8.8194
Å
Cell b
8.8207
Å
Cell c
9.4193
Å
α angle
117.98
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Hg3PIr3
Ac
8.00 · 53.3%
Hg
3.00 · 20.0%
P
1.00 · 6.7%
Ir
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.6273
eV/atom
Corrected total energy
-75.3532
eV
Raw total energy
-75.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.4278
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

Ac2HgIr Ac3Hg4 Ac4HgIr2 AcP

Computed at

2023-02-12 17:19:06.779425

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: agm004701807).

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 agm004701807
data_agm004701807
_cell_length_a     8.81943
_cell_length_b     8.82067
_cell_length_c     9.41934
_cell_angle_alpha  117.97992
_cell_angle_beta   89.99929
_cell_angle_gamma  119.97929
_cell_volume       533.56166
_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 0.26558 0.53106 0.29662 1.00000
  Ac2 Ac 0.73442 0.46894 0.70338 1.00000
  Ac3 Ac 0.76094 0.52201 0.29357 1.00000
  Ac4 Ac 0.23906 0.47799 0.70643 1.00000
  Ac5 Ac 0.76121 0.03262 0.29380 1.00000
  Ac6 Ac 0.23879 0.96738 0.70620 1.00000
  Ac7 Ac 0.27147 0.03260 0.29384 1.00000
  Ac8 Ac 0.72853 0.96740 0.70616 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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