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FeCu4Si2RhS8

Alexandria ALEX

Alex-ID: agm010287066 · Space group: P1 (#1)

Basic Information

Formula
FeCu4Si2RhS8
Alex-ID
agm010287066
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
291.28
ų
Cell a
5.2601
Å
Cell b
6.4477
Å
Cell c
9.8380
Å
α angle
90.20
°
β angle
105.51
°
γ angle
114.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu4Si2RhS8
Fe
1.00 · 6.3%
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Rh
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.6677
eV/atom
Corrected total energy
-87.0030
eV
Raw total energy
-81.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
9.3329
Total magnetisation
6.5612
μB

Additional Information

Prototype ID

ABC2D4E8_34_spg1

Decomposition

Cu(RhS2)2 Cu3SiS4 SiS2 FeS2 Si2Rh3

Computed at

2024-06-27 12:50:23.978873

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: agm010287066).

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 agm010287066
data_agm010287066
_cell_length_a     5.26012
_cell_length_b     6.44774
_cell_length_c     9.83804
_cell_angle_alpha  90.20023
_cell_angle_beta   105.50865
_cell_angle_gamma  114.01861
_cell_volume       291.27666
_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
  Fe1 Fe 0.62361 0.37503 0.87550 1.00000
  Cu1 Cu 0.37112 0.62312 0.12332 1.00000
  Cu2 Cu 0.87920 0.12685 0.62764 1.00000
  Cu3 Cu 0.99757 0.00105 0.00006 1.00000
  Cu4 Cu 0.50253 0.49838 0.49912 1.00000
  Si1 Si 0.75287 0.24992 0.24977 1.00000
  Si2 Si 0.24658 0.74961 0.75006 1.00000
  Rh1 Rh 0.12723 0.87667 0.37473 1.00000
  S1 S 0.06814 0.68830 0.92907 1.00000
  S2 S 0.58371 0.19350 0.43155 1.00000
  S3 S 0.31033 0.45216 0.69186 1.00000
  S4 S 0.79987 0.94789 0.18657 1.00000
  S5 S 0.17207 0.54485 0.30744 1.00000
  S6 S 0.66316 0.04973 0.80848 1.00000
  S7 S 0.45377 0.31154 0.07100 1.00000
  S8 S 0.94825 0.81138 0.57383 1.00000
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