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Li2CdH6Os

Alexandria ALEX

Alex-ID: agm007406121 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
Li2CdH6Os
Alex-ID
agm007406121
Elements
4
Sites
10
Space group
P312 (#149)
Crystal system
trigonal
Volume
110.57
ų
Cell a
4.9489
Å
Cell b
5.2117
Å
Cell c
4.9500
Å
α angle
90.03
°
β angle
119.99
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdH6Os
Li
2.00 · 20.0%
Cd
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-38.8025
eV
Raw total energy
-38.8025
eV

Electronic Structure

Indirect band gap
2.4944
eV
Direct band gap
2.5164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1123_spg5

Decomposition

Li2CdH6Os

Computed at

2024-03-10 18:14:01.646670

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: agm007406121).

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 agm007406121
data_agm007406121
_cell_length_a     4.94892
_cell_length_b     5.21166
_cell_length_c     4.95001
_cell_angle_alpha  90.03268
_cell_angle_beta   119.98579
_cell_angle_gamma  90.71000
_cell_volume       110.57034
_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 0.28386 0.10038 0.56729 1.00000
  Li2 Li 0.95035 0.59988 0.89973 1.00000
  Cd1 Cd 0.61702 0.09959 0.23272 1.00000
  H1 H 0.66398 0.30958 0.67160 1.00000
  H2 H 0.00687 0.88920 0.66921 1.00000
  H3 H 0.17652 0.89021 0.18765 1.00000
  H4 H 0.18153 0.31293 0.84199 1.00000
  H5 H 0.01363 0.31228 0.18961 1.00000
  H6 H 0.65982 0.88684 0.83809 1.00000
  Os1 Os 0.95037 0.10015 0.90005 1.00000
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