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Ac8Rh3PbI4

Alexandria ALEX

Alex-ID: agm004736618 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Rh3PbI4
Alex-ID
agm004736618
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
611.50
ų
Cell a
9.0904
Å
Cell b
10.0301
Å
Cell c
9.0917
Å
α angle
116.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Rh3PbI4
Ac
8.00 · 50.0%
Rh
3.00 · 18.8%
Pb
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.9114
eV/atom
Corrected total energy
-79.4125
eV
Raw total energy
-79.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Ac5Pb3 Ac2PbI2 Ac2RhI Ac

Computed at

2023-02-12 03:25:27.942213

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: agm004736618).

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 agm004736618
data_agm004736618
_cell_length_a     9.09036
_cell_length_b     10.03014
_cell_length_c     9.09166
_cell_angle_alpha  116.98599
_cell_angle_beta   119.99528
_cell_angle_gamma  90.00000
_cell_volume       611.49841
_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 0.24312 0.68825 0.94556 1.00000
  Ac2 Ac 0.24301 0.68811 0.48602 1.00000
  Ac3 Ac 0.26980 0.30979 0.53960 1.00000
  Ac4 Ac 0.70244 0.68825 0.94556 1.00000
  Ac5 Ac 0.29756 0.31175 0.05444 1.00000
  Ac6 Ac 0.73020 0.69021 0.46040 1.00000
  Ac7 Ac 0.75699 0.31189 0.51398 1.00000
  Ac8 Ac 0.75688 0.31175 0.05444 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 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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