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Fe(RhSe2)2

Alexandria ALEX

Alex-ID: agm005278873 · Space group: Cm (#8)

Basic Information

Formula
Fe(RhSe2)2
Alex-ID
agm005278873
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
128.31
ų
Cell a
6.5844
Å
Cell b
6.5844
Å
Cell c
6.2387
Å
α angle
64.54
°
β angle
64.54
°
γ angle
32.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(RhSe2)2
Fe
1.00 · 14.3%
Rh
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.3278
eV/atom
Corrected total energy
-39.4228
eV
Raw total energy
-39.4228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.0923
Total magnetisation
3.0497
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Rh2Se3 FeSe

Computed at

2023-04-20 23:36:07.583686

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: agm005278873).

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 agm005278873
data_agm005278873
_cell_length_a     6.58441
_cell_length_b     6.58441
_cell_length_c     6.23871
_cell_angle_alpha  64.54333
_cell_angle_beta   64.54333
_cell_angle_gamma  32.02935
_cell_volume       128.30567
_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 0.76158 0.76158 0.31225 1.00000
  Rh1 Rh 0.28312 0.28312 0.69677 1.00000
  Rh2 Rh 0.01209 0.01209 0.99474 1.00000
  Se1 Se 0.13007 0.13007 0.54566 1.00000
  Se2 Se 0.91176 0.91176 0.44929 1.00000
  Se3 Se 0.65625 0.65625 0.01426 1.00000
  Se4 Se 0.37567 0.37567 0.98702 1.00000
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