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RhWSe2

Alexandria ALEX

Alex-ID: agm002018115 · Space group: Cm (#8)

Basic Information

Formula
RhWSe2
Alex-ID
agm002018115
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
355.01
ų
Cell a
6.3827
Å
Cell b
3.3085
Å
Cell c
17.3481
Å
α angle
90.00
°
β angle
104.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhWSe2
Rh
4.00 · 25.0%
Se
8.00 · 50.0%
W
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
-0.2151
eV/atom
Corrected total energy
-112.5855
eV
Raw total energy
-112.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3064
eV
DOS at Fermi level
5.3318
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_6464_spg8

Decomposition

Rh2Se3 Rh3W WSe2

Computed at

2021-11-15 06:43:41

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: agm002018115).

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 agm002018115
data_agm002018115
_cell_length_a     6.38270
_cell_length_b     3.30849
_cell_length_c     17.34813
_cell_angle_alpha  90.00000
_cell_angle_beta   104.28572
_cell_angle_gamma  90.00000
_cell_volume       355.01367
_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
  Rh1 Rh 0.80364 0.00000 0.44399 1.00000
  Rh2 Rh 0.80364 0.50000 0.94399 1.00000
  Rh3 Rh 0.51129 0.00000 0.99990 1.00000
  Rh4 Rh 0.51129 0.50000 0.49990 1.00000
  Se1 Se 0.24411 0.00000 0.53357 1.00000
  Se2 Se 0.24411 0.50000 0.03357 1.00000
  Se3 Se 0.90047 0.00000 0.84036 1.00000
  Se4 Se 0.90047 0.50000 0.34036 1.00000
  Se5 Se 0.29132 0.00000 0.24399 1.00000
  Se6 Se 0.29132 0.50000 0.74399 1.00000
  Se7 Se 0.77183 0.00000 0.57961 1.00000
  Se8 Se 0.77183 0.50000 0.07961 1.00000
  W1 W 0.23053 0.00000 0.38889 1.00000
  W2 W 0.23053 0.50000 0.88889 1.00000
  W3 W 0.49688 0.00000 0.84568 1.00000
  W4 W 0.49688 0.50000 0.34568 1.00000
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