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AcPd2Rh3S8

Alexandria ALEX

Alex-ID: agm004671237 · Space group: R3m (#160)

Basic Information

Formula
AcPd2Rh3S8
Alex-ID
agm004671237
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
286.67
ų
Cell a
7.3391
Å
Cell b
7.3391
Å
Cell c
7.4648
Å
α angle
60.56
°
β angle
60.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPd2Rh3S8
Ac
1.00 · 7.1%
Pd
2.00 · 14.3%
Rh
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.9300
eV/atom
Corrected total energy
-82.5877
eV
Raw total energy
-77.2800
eV

Electronic Structure

Indirect band gap
0.1804
eV
Direct band gap
0.2094
eV
DOS at Fermi level
2.0203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

AcS2 Rh2S3 AcPd3S4 Rh3S8

Computed at

2022-06-22 21:08:21.211074

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: agm004671237).

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 agm004671237
data_agm004671237
_cell_length_a     7.33910
_cell_length_b     7.33910
_cell_length_c     7.46479
_cell_angle_alpha  60.55543
_cell_angle_beta   60.55543
_cell_angle_gamma  60.00000
_cell_volume       286.67080
_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 0.87202 0.87202 0.38395 1.00000
  Pd1 Pd 0.11899 0.11899 0.64302 1.00000
  Pd2 Pd 0.49661 0.49661 0.51016 1.00000
  Rh1 Rh 0.49823 0.00597 0.99757 1.00000
  Rh2 Rh 0.00597 0.49823 0.99757 1.00000
  Rh3 Rh 0.49823 0.49823 0.99757 1.00000
  S1 S 0.26680 0.26680 0.19958 1.00000
  S2 S 0.72430 0.72430 0.82710 1.00000
  S3 S 0.26142 0.26142 0.77145 1.00000
  S4 S 0.70570 0.26142 0.77145 1.00000
  S5 S 0.26142 0.70570 0.77145 1.00000
  S6 S 0.72921 0.32456 0.21702 1.00000
  S7 S 0.32456 0.72921 0.21702 1.00000
  S8 S 0.72921 0.72921 0.21702 1.00000
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