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Li8Rh6W

Alexandria ALEX

Alex-ID: agm072866802 · Space group: P-1 (#2)

Basic Information

Formula
Li8Rh6W
Alex-ID
agm072866802
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.44
ų
Cell a
6.6438
Å
Cell b
6.6975
Å
Cell c
6.6887
Å
α angle
89.73
°
β angle
119.18
°
γ angle
121.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Rh6W
Li
8.00 · 53.3%
Rh
6.00 · 40.0%
W
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-73.9048
eV
Raw total energy
-73.9048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.1268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_407_spg148

Decomposition

Li2Rh3W Li2Rh

Computed at

2024-10-06 16:33:02.928062

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: agm072866802).

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 agm072866802
data_agm072866802
_cell_length_a     6.64376
_cell_length_b     6.69751
_cell_length_c     6.68868
_cell_angle_alpha  89.73039
_cell_angle_beta   119.17726
_cell_angle_gamma  121.57884
_cell_volume       208.43903
_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
  Li1 Li 0.59860 0.40539 0.69554 1.00000
  Li2 Li 0.40140 0.59461 0.30446 1.00000
  Li3 Li 0.41683 0.26703 0.99338 1.00000
  Li4 Li 0.79557 0.18010 0.08544 1.00000
  Li5 Li 0.00684 0.67972 0.18642 1.00000
  Li6 Li 0.58317 0.73297 0.00662 1.00000
  Li7 Li 0.20443 0.81990 0.91456 1.00000
  Li8 Li 0.99316 0.32028 0.81358 1.00000
  Rh1 Rh 0.61825 0.06706 0.37144 1.00000
  Rh2 Rh 0.19902 0.12850 0.24286 1.00000
  Rh3 Rh 0.81244 0.55036 0.45486 1.00000
  Rh4 Rh 0.38175 0.93294 0.62856 1.00000
  Rh5 Rh 0.80098 0.87150 0.75714 1.00000
  Rh6 Rh 0.18756 0.44964 0.54514 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
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