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CsLi2Cd2H7

Alexandria ALEX

Alex-ID: agm006503733 · Space group: I4/mmm (#139)

Basic Information

Formula
CsLi2Cd2H7
Alex-ID
agm006503733
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.50
ų
Cell a
4.1986
Å
Cell b
4.1986
Å
Cell c
8.9853
Å
α angle
76.49
°
β angle
76.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2Cd2H7
Cs
1.00 · 8.3%
Li
2.00 · 16.7%
Cd
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-30.6277
eV
Raw total energy
-30.6277
eV

Electronic Structure

Indirect band gap
0.0696
eV
Direct band gap
2.3718
eV
DOS at Fermi level
0.3263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Cs2CdH4 LiH Cd CdH4

Computed at

2024-08-07 22:40:58.730508

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: agm006503733).

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 agm006503733
data_agm006503733
_cell_length_a     4.19859
_cell_length_b     4.19859
_cell_length_c     8.98529
_cell_angle_alpha  76.49024
_cell_angle_beta   76.49024
_cell_angle_gamma  89.99733
_cell_volume       149.50078
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.74970 0.25030 0.50000 1.00000
  Li2 Li 0.25030 0.74970 0.50000 1.00000
  Cd1 Cd 0.37363 0.37363 0.25255 1.00000
  Cd2 Cd 0.62637 0.62637 0.74745 1.00000
  H1 H 0.87088 0.37103 0.25845 1.00000
  H2 H 0.74423 0.74423 0.51151 1.00000
  H3 H 0.62897 0.12912 0.74155 1.00000
  H4 H 0.12912 0.62897 0.74155 1.00000
  H5 H 0.25577 0.25577 0.48849 1.00000
  H6 H 0.37103 0.87088 0.25845 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
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