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Ac8Ge3PtI4

Alexandria ALEX

Alex-ID: agm004710883 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8Ge3PtI4
Alex-ID
agm004710883
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
600.47
ų
Cell a
9.2704
Å
Cell b
9.6821
Å
Cell c
9.2708
Å
α angle
118.61
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ge3PtI4
Ac
8.00 · 50.0%
Ge
3.00 · 18.8%
Pt
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-1.0206
eV/atom
Corrected total energy
-75.3382
eV
Raw total energy
-75.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.2021
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac2GeI Ac2PtI

Computed at

2023-02-03 18:42:26.522130

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: agm004710883).

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 agm004710883
data_agm004710883
_cell_length_a     9.27037
_cell_length_b     9.68207
_cell_length_c     9.27077
_cell_angle_alpha  118.60957
_cell_angle_beta   119.99860
_cell_angle_gamma  90.00000
_cell_volume       600.46717
_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 0.22810 0.69880 0.97073 1.00000
  Ac2 Ac 0.22818 0.69887 0.45636 1.00000
  Ac3 Ac 0.26472 0.29419 0.52944 1.00000
  Ac4 Ac 0.74263 0.69880 0.97073 1.00000
  Ac5 Ac 0.25737 0.30120 0.02927 1.00000
  Ac6 Ac 0.73528 0.70581 0.47056 1.00000
  Ac7 Ac 0.77182 0.30113 0.54364 1.00000
  Ac8 Ac 0.77190 0.30120 0.02927 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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