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NaRh5Se8

Alexandria ALEX

Alex-ID: agm006115080 · Space group: C2/m (#12)

Basic Information

Formula
NaRh5Se8
Alex-ID
agm006115080
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.59
ų
Cell a
3.7233
Å
Cell b
8.6655
Å
Cell c
9.9269
Å
α angle
106.85
°
β angle
100.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRh5Se8
Na
1.00 · 7.1%
Rh
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.4511
eV/atom
Corrected total energy
-72.3166
eV
Raw total energy
-72.3166
eV

Electronic Structure

Indirect band gap
0.1850
eV
Direct band gap
0.3907
eV
DOS at Fermi level
0.9886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Rh2Se3 NaRhSe2

Computed at

2023-08-11 05:21:48.524622

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: agm006115080).

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 agm006115080
data_agm006115080
_cell_length_a     3.72332
_cell_length_b     8.66552
_cell_length_c     9.92694
_cell_angle_alpha  106.85015
_cell_angle_beta   100.80901
_cell_angle_gamma  90.00001
_cell_volume       300.59385
_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
  Na1 Na 0.49910 0.49990 0.99819 1.00000
  Rh1 Rh 0.29960 0.67588 0.59919 1.00000
  Rh2 Rh 0.70057 0.32413 0.40115 1.00000
  Rh3 Rh 0.34354 0.04031 0.68708 1.00000
  Rh4 Rh 0.65653 0.95960 0.31306 1.00000
  Rh5 Rh 0.00010 0.00015 0.00019 1.00000
  Se1 Se 0.23461 0.14507 0.46921 1.00000
  Se2 Se 0.76549 0.85483 0.53097 1.00000
  Se3 Se 0.17613 0.48932 0.35225 1.00000
  Se4 Se 0.82408 0.51070 0.64816 1.00000
  Se5 Se 0.07918 0.80965 0.15836 1.00000
  Se6 Se 0.92088 0.19036 0.84175 1.00000
  Se7 Se 0.42278 0.86702 0.84556 1.00000
  Se8 Se 0.57743 0.13307 0.15486 1.00000
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