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Li(Sc2Os)4

Alexandria ALEX

Alex-ID: agm097882109 · Space group: P1 (#1)

Basic Information

Formula
Li(Sc2Os)4
Alex-ID
agm097882109
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.13
ų
Cell a
3.1574
Å
Cell b
9.7186
Å
Cell c
10.0783
Å
α angle
58.90
°
β angle
85.39
°
γ angle
99.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Sc2Os)4
Li
1.00 · 7.7%
Sc
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-100.1693
eV
Raw total energy
-100.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Sc2Os LiSc2Os

Computed at

2025-06-16 15:21:41

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: agm097882109).

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 agm097882109
data_agm097882109
_cell_length_a     3.15744
_cell_length_b     9.71864
_cell_length_c     10.07830
_cell_angle_alpha  58.89550
_cell_angle_beta   85.38792
_cell_angle_gamma  99.47322
_cell_volume       256.12805
_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 0.10312 0.16217 0.79281 1.00000
  Sc1 Sc 0.58960 0.06827 0.13321 1.00000
  Sc2 Sc 0.32417 0.53301 0.32432 1.00000
  Sc3 Sc 0.73025 0.83087 0.69213 1.00000
  Sc4 Sc 0.56078 0.18216 0.51072 1.00000
  Sc5 Sc 0.30987 0.73570 0.47286 1.00000
  Sc6 Sc 0.24998 0.34899 0.15774 1.00000
  Sc7 Sc 0.44558 0.45096 0.81212 1.00000
  Sc8 Sc 0.47741 0.81587 0.98933 1.00000
  Os1 Os 0.94512 0.80783 0.21741 1.00000
  Os2 Os 0.97217 0.59912 0.93167 1.00000
  Os3 Os 0.77375 0.43281 0.57659 1.00000
  Os4 Os 0.01822 0.03225 0.38910 1.00000
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