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Cs2CdH4

Alexandria ALEX

Alex-ID: agm006384286 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs2CdH4
Alex-ID
agm006384286
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
369.30
ų
Cell a
6.4760
Å
Cell b
6.5932
Å
Cell c
8.9753
Å
α angle
74.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdH4
Cs
4.00 · 28.6%
Cd
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-34.4252
eV
Raw total energy
-34.4252
eV

Electronic Structure

Indirect band gap
3.7110
eV
Direct band gap
3.7202
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_3603_spg11

Decomposition

Cs2CdH4

Computed at

2024-08-26 05:49:54.789419

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: agm006384286).

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 agm006384286
data_agm006384286
_cell_length_a     6.47598
_cell_length_b     6.59317
_cell_length_c     8.97533
_cell_angle_alpha  74.50770
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.29778
_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 0.75000 0.21032 0.47572 1.00000
  Cs2 Cs 0.25000 0.78968 0.52428 1.00000
  Cs3 Cs 0.25000 0.70642 0.05756 1.00000
  Cs4 Cs 0.75000 0.29358 0.94244 1.00000
  Cd1 Cd 0.75000 0.79482 0.27424 1.00000
  Cd2 Cd 0.25000 0.20518 0.72576 1.00000
  H1 H 0.52219 0.96986 0.22497 1.00000
  H2 H 0.75000 0.68240 0.48742 1.00000
  H3 H 0.25000 0.31760 0.51258 1.00000
  H4 H 0.97781 0.96986 0.22497 1.00000
  H5 H 0.25000 0.41018 0.83133 1.00000
  H6 H 0.02219 0.03014 0.77503 1.00000
  H7 H 0.47781 0.03014 0.77503 1.00000
  H8 H 0.75000 0.58982 0.16867 1.00000
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